异戊酸丙酯 | 557-00-6

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 异戊酸丙酯
• 中文别名: 異戊酸丙酯；3-甲基丁酸丙酯
• 英文名称: propyl isovalerate
• 英文别名: isovaleric acid propyl ester；propyl 3-methylbutanoate；propyl iso-valerianate；propyl isopentanoate；Isovaleriansaeure-propylester；3-methyl-butanoic acid, propyl ester
• CAS: 557-00-6
• 化学式: C₈H₁₆O₂
• mdl: MFCD00048695
• 分子量: 144.214
• InChiKey: LSJMDWFAADPNAX-UHFFFAOYSA-N

物化性质

• 熔点：
  -63.35°C (estimate)
• 沸点：
  155.8°C
• 密度：
  0.862 g/mL at 20 °C(lit.)
• 闪点：
  44 °C
• LogP：
  2.65
• 物理描述：
  colourless, mobile liquid/fruity odour
• 溶解度：
  soluble in organic solvents, alcohol; insoluble in water
• 蒸汽压力：
  2.59 mmHg
• 折光率：
  1.400 - 1.405
• 保留指数：
  928;933;926;929;929;930;937;929;934.1;924;924

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 安全说明：
  S16
• 危险类别码：
  R10
• WGK Germany：
  2
• 危险品运输编号：
  UN 3272 3/PG 3
• 储存条件：
  贮存：存放于阴凉干燥处，避免露天堆放。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Propyl isovalerate
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.
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 3), H226
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
R10
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 Warning
Hazard statement(s)
H226 Flammable liquid and vapour.
Precautionary statement(s) none
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C8H16O2
Molecular Weight : 144,21 g/mol
EC-No. : 209-148-2
No components need to be disclosed according to the applicable regulations.
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
Flush eyes with water as a precaution.
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
Avoid breathing vapours, mist or gas. Remove all sources of ignition. 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.
Specific end use(s)
Apart 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
Face shield and safety glasses 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
impervious clothing, 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
Colour: colourless
b) Odour like fruit
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point 44 °C
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 0,859 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 under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks.
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
LD50 Oral - rabbit - 8.222 mg/kg
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
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
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: NY1512000

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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: 1993 IMDG: 1993 IATA: 1993
UN proper shipping name
ADR/RID: FLAMMABLE LIQUID, N.O.S. (Propyl isovalerate)
IMDG: FLAMMABLE LIQUID, N.O.S. (Propyl isovalerate)
IATA: Flammable liquid, n.o.s. (Propyl isovalerate)
Transport hazard class(es)
ADR/RID: 3 IMDG: 3 IATA: 3
Packaging group
ADR/RID: III IMDG: III IATA: III
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
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
H226 Flammable liquid and vapour.
Full text of R-phrases referred to under sections 2 and 3
R10 Flammable.
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

制备方法与用途

毒性：GRAS(FEMA)。

使用限量：

• 软饮料：5.0 mg/kg
• 冷饮：16.0 mg/kg
• 糖果：17.0 mg/kg
• 焙烤制品：20.0 mg/kg

类别 易燃液体

毒性分级 低毒

急性毒性 口服（兔子）LD50: 8,222 毫克/公斤

可燃性危险特性 遇明火、高温或氧化剂时较易燃；燃烧会产生刺激烟雾。

储运特性 应存放在通风良好、低温干燥的库房内，并与氧化剂分开存放。

灭火剂 干粉、干砂、二氧化碳、泡沫或1211灭火剂。

反应信息

• 作为反应物：
  描述：

  异戊酸丙酯 在 硫酸 、 水 作用下， 以 1,4-二氧六环 为溶剂， 生成 丙醇 、 异戊酸
  参考文献：
  名称：

  Vojtko, J., Zeitschrift fur Physikalische Chemie (Leipzig), 1990, vol. 271, # 6, p. 1227 - 1235

  摘要：

  DOI：
• 作为产物：
  描述：

  丙醇 、 异戊酸 在 硫酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 异戊酸丙酯
  参考文献：
  名称：

  基于两个参数塔夫特方程的1,4-二恶烷中伯醇与脂肪族单羧酸酯化反应速率的预测方法

  摘要：

  研究了脂肪族一元羧酸与伯醇在1,4-二恶烷中作为惰性溶剂的酯化反应速率。在恒定体积的间歇式反应器中，在60°C的恒定温度，固定的离子强度和pH下，将酸与1-丙醇酯化，将醇与乙酸酯化作为模型反应物。为了评价反应速率，应用了平衡反应的精确动力学方程。在这些条件下，对于低反应物，浓度反应速率仅取决于反应物的结构，因此可以通过具有两个塔夫脱系数的相关方程（感应效应和空间效应）进行预测。从这些方程式，可以估计其他酸-醇对的酯化反应速率常数。

  DOI：

  10.1002/kin.20845

文献信息

• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• Catechol protected levodopa diester prodrugs, compositions, and methods of use
  申请人：Xiang Jia-Ning

  公开号：US20080171789A1

  公开（公告）日：2008-07-17

  Catechol protected levodopa diester prodrugs pharmaceutical, compositions comprising catechol protected levodopa diester prodrugs, and methods of using such prodrugs and pharmaceutical compositions for treating diseases such as Parkinson's disease are provided.

  提供了一种保护左旋多巴二酯前药的制药品，包括含有保护左旋多巴二酯前药的制剂，以及利用这种前药和制药组合物治疗帕金森病等疾病的方法。
• COMPOUNDS USEFUL AS MODULATORS OF TRPM8
  申请人：Senomyx, Inc.

  公开号：US20170096418A1

  公开（公告）日：2017-04-06

  The present disclosure relates to compounds which are useful as cooling sensation compounds.

  本公开涉及作为冷感化合物有用的化合物。
• Method of preparing alkoxylation catalysts and their use in alkoxylation processes
  申请人：Weerasooriya Peter Upali

  公开号：US20050240064A1

  公开（公告）日：2005-10-27

  A process for preparing an alkoxylation catalyst suitable for alkoxylating compounds that includes mixing a calcium-containing compound in a dispersing medium having a boiling point less that 160° C. with a carboxylic acid and an inorganic acid or anhydride.

  一种制备适用于烷氧基化化合物的烷氧基化催化剂的方法，包括将含钙化合物与羧酸和无机酸或酐混合于沸点低于160°C的分散介质中。
• Pigment containing ink and production method thereof
  申请人：——

  公开号：US20030203987A1

  公开（公告）日：2003-10-30

  A micro-capsulated pigment containing pigment ink being excellent in density, fineness, transparency, and coloring and color rendering properties required for ink solutions and having excellent dispersibility and dispersion stability with time due to the reduced particle size is provided. At least a color material with at least part of the surfaces of pigment particles covered with polyhydroxyalkanoate, and a medium for dispersion of the color material are used to obtain the pigment ink.

  提供了一种微胶囊化颜料，其中包含颜料油墨，其具有油墨溶液所需的密度、细度、透明度、着色和色彩还原性，由于粒子尺寸的减小，具有优异的分散性和稳定性。使用至少一种颜料材料，其中颜料颗粒的至少一部分表面被聚羟基脂肪酸酯覆盖，以及用于分散颜料材料的介质来获得颜料油墨。

表征谱图