丙醇-D2 | 40422-04-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 丙醇-D2
• 中文别名: 1-丙醇-1,1-d₂；1-丙醇-1,1-d2
• 英文名称: 1,1-dideuteriopropanol
• 英文别名: <1,1-D2>-1-Propanol；<1,1-2H2>propanol；n-propanol-1,1-d₂；propanol-1,1-d₂；propanol-1-d₂；1-(1,1-2H2)-propanol；1-Propanol-1,1-d2；1,1-dideuteriopropan-1-ol
• CAS: 40422-04-6
• 化学式: C₃H₈O
• 分子量: 62.08
• InChiKey: BDERNNFJNOPAEC-SMZGMGDZSA-N

物化性质

• 熔点：
  -127 °C(lit.)
• 沸点：
  97 °C(lit.)
• 密度：
  0.830 g/mL at 25 °C
• 闪点：
  59 °F

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• WGK Germany：
  1
• 危险品标志：
  F,Xi
• 危险类别码：
  R11
• 危险品运输编号：
  UN 1274 3/PG 2

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-Propanol-1,1-d2
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 40422-04-6
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Flammable liquids (Category 2), H225
Serious eye damage (Category 1), H318
Specific target organ toxicity - single exposure (Category 3), H336
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
F Highly flammable R11
R67
Xi Irritant R41
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H225 Highly flammable liquid and vapour.
H318 Causes serious eye damage.
H336 May cause drowsiness or dizziness.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ eye protection/ face protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Synonyms : Propyl-1,1-d2 alcohol
Propyl-1,1-d2 alcohol
Formula : C3D2H6O
Molecular Weight : 62,11 g/mol
CAS-No. : 40422-04-6
EC-No. : 200-746-9
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
1-Propanol-1,1-d2
Flam. Liq. 2; Eye Dam. 1; -
STOT SE 3; H225, H318,
H336
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
1-Propanol-1,1-d2
F, Xi, R11 - R41 - R67 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
form explosive concentrations. Vapours can accumulate in low areas.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13).
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid inhalation of vapour or mist.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Store under inert gas. hygroscopic
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Tightly fitting safety goggles. Faceshield (8-inch minimum). Use equipment for eye protection
tested and approved under appropriate government standards such as NIOSH (US) or EN
166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type
of protective equipment must be selected according to the concentration and amount of the
dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: clear, liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -127 °C - lit.
point
f) Initial boiling point and 97 °C - lit.
boiling range
g) Flash point 15 °C - closed cup
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 0,83 g/mL at 25 °C0,83 g/cm3 at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks. Extremes of temperature and direct sunlight.
Incompatible materials
no data available
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
Specific target organ toxicity - single exposure
May cause drowsiness or dizziness.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
Central nervous system depression, prolonged or repeated exposure can cause:, narcosis, drying,
cracking of the skin, Skin irritation

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
company.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: 1274 IMDG: 1274 IATA: 1274
UN proper shipping name
ADR/RID: n-PROPANOL
IMDG: n-PROPANOL
IATA: n-Propanol
Transport hazard class(es)
ADR/RID: 3 IMDG: 3 IATA: 3
Packaging group
ADR/RID: II IMDG: II IATA: II
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  丙醇-D2 在 Oxoiron(1+) 作用下， 生成 乙烷
  参考文献：
  名称：

  脂肪醇与“裸露” FeO +的气相反应

  摘要：

  已通过傅立叶变换离子回旋加速器共振质谱法研究了“裸露的” FeO +与直链和支链脂族醇的离子/分子反应。根据醇的链长，可以区分三种不同类型的反应：（i）在α-位氧化醇以生成相应的羰基-Fe +配合物，涉及醇的初始OH键活化导致形成ROFe + OH作为中心中间体。（ii）Fe（OH）的形成伴随着相应中性烯烃的损失，与中性OFeOH和碳阳离子R +的生成竞争。这些夫妇指向一个物内酸-碱平衡的存在性以及由从任一酸的质子转移到另一个相互连接，例如IC 3 H +OFeOH⇄C 3 ħ 6 +的Fe（OH）。该过程由FeO +的路易斯酸度驱动，并始于从醇中提取氢氧根阴离子。（iii）对于更长的醇，例如戊醇，观察到远离O官能度的未活化的CH键的官能化。在此，醇的OH基充当锚，其将反应性金属氧化物阳离子导向烃链的特定位点。

  DOI：

  10.1002/hlca.19960790113
• 作为产物：
  描述：

  丙酸甲酯 在 lithium aluminium deuteride 作用下， 以 二乙二醇二甲醚 为溶剂， 反应 0.03h， 以34%的产率得到丙醇-D2
  参考文献：
  名称：

  Synthesis, Structure, and Thermolysis Mechanism ofS-Alkoxythiazynes

  摘要：

  通过两种方法制备了 S-烷氧基-S,S-二芳基噻嗪：S,S-二芳基-N-卤代磺酰亚胺在水醇中的碱性水解以及 S,S-二芳基-S-氟噻嗪与烷氧基化钠的反应。通过 X 射线晶体学分析确定了 S,S-二苯基-S-丙氧基噻嗪的结构，其 SN 键长度较短，为 1.441(3) Å。对 S-烷氧基-S,S-二芳基噻嗪的热分解进行了动力学实验。实验结果表明，S,S-二苯基-S-[1,1-2H2]丙氧基噻嗪具有一阶动力学行为、较大的动力学同位素效应（kH/kD = 6.1）、负活化熵（ΔS‡ = -30 J K-1mol-1）以及苯基上的负 Hammett ρ 值（ρ = -0.35），这表明反应是通过一个协同的五元环过渡态进行的。通过与硫氧化物的协同过渡态进行比较，讨论了与理想协同过渡态的偏差。

  DOI：

  10.1246/bcsj.71.1629

文献信息

• Deuterium and carbon-13 NMR of the solid polymorphism of benzenehexoyl hexa-n-hexanoate
  作者：E. Lifshitz、D. Goldfarb、S. Vega、Z. Luz、H. Zimmermann

  DOI：10.1021/ja00258a006

  日期：1987.11

  methyl groups about their C/sub 3/ axes. The results in phase III were quantitatively interpreted in terms of a two-site isomerization process involving simultaneous rotation by 95/sup 0/ about C/sub 1/-C/sub 2/ and transition from gtg to g'g't (or equivalently g'tg' to ggt) for the rest of the chain. The specific rate of this reaction at 0/sup 0/C is approx. 10/sup 5/s/sup -1/. In phase II additional

  报道了各种固态相中特定标记的苯己酰基六正己酸的氘和碳 13 NMR。光谱表现出在相变处不连续变化的动态线形。结果解释为侧链从低温固相 IV、III 等向液体的顺序熔化。在第四阶段，分子几乎是静止的，除了甲基围绕它们的 C/sub 3/ 轴快速旋转。阶段 III 中的结果根据双位点异构化过程进行定量解释，涉及同时旋转 95/sup 0/ 大约 C/sub 1/-C/sub 2/ 和从 gtg 到 g'g't（或相当于 g'tg' 到 ggt) 用于链的其余部分。该反应在 0/sup 0/C 时的比速率约为 10/sup 5/s/sup -1/。在阶段 II 中设置了额外的链异构化过程，但是没有进行定量分析。进一步的运动模式，包括整个链围绕其 C/sup ar/-O 键的重新定向，出现在进入阶段 I 时。在所有固相中，苯环保持静止。
• The rs structures of propyl fluoride and differences in structures between rotational isomers
  作者：Michiro Hayashi、Masaharu Fujitake

  DOI：10.1016/0022-2860(86)80278-2

  日期：1986.8

  Microwave spectra of trans and gauche propyl fluoride and its isotopically substituted species have been measured. The rs structures of the trans and gauche isomers of this molecule are determined from the observed moments of inertia. It is found that the CCC angle values are largely different between two isomers, while the CCF angle values stay unchanged. The rs structures of ethyl fluorosilane and ethylmethlyl

  摘要 测量了反式和斜切丙基氟及其同位素取代物质的微波光谱。该分子的反式和左旋异构体的 rs 结构由观察到的惯性矩确定。发现两种异构体之间的 CCC 角度值差异很大，而 CCF 角度值保持不变。重新检查乙基氟硅烷和乙基甲基硫醚的 rs 结构，以便将结果与丙基氟的结果进行比较。讨论了本分子和类似分子如乙硫醇和乙硒醇的旋转异构体之间结构参数值的差异。
• A Low-Spin Ruthenium(IV)-Oxo Complex: Does the Spin State Have an Impact on the Reactivity?
  作者：Takahiko Kojima、Yuichirou Hirai、Tomoya Ishizuka、Yoshihito Shiota、Kazunari Yoshizawa、Kenichiro Ikemura、Takashi Ogura、Shunichi Fukuzumi

  DOI：10.1002/anie.201002733

  日期：2010.11.2

  Spin doesn't matter: A ruthenium(II)–aqua complex bearing a pentadentate pyridylamine with a carboxylate group as a ligand affords a seven‐coordinate low‐spin (S=0) ruthenium(IV)–oxo complex (see structure) by oxidation through proton‐coupled electron transfer. Comparison of the reactivity of the low‐spin and an intermediate‐spin (S=1) RuIV–oxo complexes revealed that the spin state does not affect

  自旋无关紧要：带有五齿吡啶胺和羧酸基作为配体的钌（II）-水配合物可提供七配位低自旋（S = 0）钌（IV）-氧配合物（参见结构）通过质子耦合的电子转移进行氧化。比较低自旋和中自旋（S = 1）Ru IV – oxo配合物的反应性，发现自旋态不影响有机化合物催化氧化的反应性。
• Inherent Asymmetry of Constitutionally Equivalent Methyl Groups in the H/D Equilibration ofn- andi-C3H7Fe(OH)+ Complexes
  作者：Claudia Trage、Waltraud Zummack、Detlef Schröder、Helmut Schwarz

  DOI：10.1002/1521-3773(20010716)40:14<2708::aid-anie2708>3.0.co;2-1

  日期：2001.7.16

  identical methyl groups remain inequivalent in the course of an n-propyl⇄isopropyl isomerization operative in Fe+ -mediated dehydration of propanols. The reversibility of the β-hydrogen transfer steps is addressed by examination of the H/D equilibration in metastable complexes of Fe+ with a set of selectively deuterated propanols by using tandem mass spectrometry.

  在Fe +介导的丙醇脱水中进行的正丙基⇄异丙基异构化过程中，瞬态形成的结构相同的甲基保持不等价。通过使用串联质谱法检查Fe +与一组选择性氘化的丙醇的亚稳络合物中的H / D平衡，可以解决β氢转移步骤的可逆性。
• Site-selective deuterium labeling of the tetrabutylammonium cation
  作者：Melissa J. Heinsen、Thomas C. Pochapsky

  DOI：10.1002/(sici)1099-1344(200004)43:5<473::aid-jlcr333>3.0.co;2-s

  日期：2000.4

  Four separate selectively deuterated samples of tetrabutylammonium iodide have been prepared in which each one of the four nonequivalent alkyl carbons is separately and fully deuterated. These samples were prepared for nuclear magnetic resonance (NMR) studies of the aggregation of ion pairs in low polarity solvents.