2-乙基-2-硝基-1,3-丙二醇 | 597-09-1

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 2-乙基-2-硝基-1,3-丙二醇
• 中文别名: 2-乙基-2-硝基丙烷-1,3-二醇；2-乙基-2-硝基-1,3-丙烷二醇
• 英文名称: 2-nitro-2-ethyl-1,3-propanediol
• 英文别名: 2-ethyl-2-nitropropane-1,3-diol；2-ethyl-2-nitro-1,3-propanediol；2-ethyl-2-nitro-propane-1,3-diol；2-Aethyl-2-nitro-propan-1,3-diol；2-Ethyl-2-nitro-propan-1,3-diol；2-Nitro-2-aethyl-1,3-propandiol
• CAS: 597-09-1
• 化学式: C₅H₁₁NO₄
• mdl: MFCD00024813
• 分子量: 149.147
• InChiKey: YADISKICBOYXFS-UHFFFAOYSA-N

物化性质

• 熔点：
  55-56°C
• 沸点：
  270.2°C (rough estimate)
• 密度：
  1.3613 (rough estimate)
• 物理描述：
  Liquid
• 溶解度：
  6.71 M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  86.3
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险类别码：
  R36/37/38
• 安全说明：
  S26,S36
• 储存条件：
  贮存： 将密器密封后，存放于密封的主藏器中，并置于阴凉、干燥处。

SDS

Version 1.1
Regulation (EC) No 1907/2006

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1 - Product and Company Information

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Product Name 2-ETHYL-2-NITRO-1,3-PROPANEDIO - 50 MG L

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2 - Hazards Identification

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SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
Harmful if swallowed. May cause sensitization by skin contact.

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3 - Composition/Information on Ingredients

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Product Name CAS # EC no Annex I
Index Number
2-ETHYL-2-NITRO-1,3-PROPANEDIOL 597-09-1 209-893-3 None
Formula C5H11NO4
Molecular Weight 149,1500 AMU
Synonyms AI3-02257 * 2-Ethyl-2-nitro-1,3-propanediol

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4 - First Aid Measures

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AFTER INHALATION
If inhaled, remove to fresh air. If breathing becomes difficult,
call a physician.
AFTER SKIN CONTACT
In case of skin contact, flush with copious amounts of water for
at least 15 minutes. Remove contaminated clothing and shoes.
Call a physician.
AFTER EYE CONTACT
In case of contact with eyes, flush with copious amounts of
water for at least 15 minutes. Assure adequate flushing by
separating the eyelids with fingers. Call a physician.
AFTER INGESTION
If swallowed, wash out mouth with water provided person is
conscious. Call a physician.

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5 - Fire Fighting Measures
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EXTINGUISHING MEDIA
Suitable: Water spray. Carbon dioxide, dry chemical powder, or
appropriate foam.
SPECIAL RISKS
Specific Hazard(s): Emits toxic fumes under fire conditions.
SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
Wear self-contained breathing apparatus and protective clothing
to prevent contact with skin and eyes.

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6 - Accidental Release Measures

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PROCEDURE(S) OF PERSONAL PRECAUTION(S)
Wear respirator, chemical safety goggles, rubber boots, and
heavy rubber gloves.
METHODS FOR CLEANING UP
Absorb on sand or vermiculite and place in closed containers for
disposal. Ventilate area and wash spill site after material
pickup is complete.

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7 - Handling and Storage

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HANDLING
Directions for Safe Handling: Avoid contact with eyes, skin, and
clothing. Do not breathe vapor. Avoid prolonged or repeated
exposure.
STORAGE
Conditions of Storage: Keep tightly closed.

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8 - Exposure Controls / Personal Protection

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ENGINEERING CONTROLS
Mechanical exhaust required.
GENERAL HYGIENE MEASURES
Wash thoroughly after handling. Wash contaminated clothing before
reuse.
PERSONAL PROTECTIVE EQUIPMENT
Respiratory Protection: Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US)
or CEN (EU). 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.
Special Protective Measures: Wear appropriate government approved
respirator, chemical-resistant gloves, safety goggles, other
protective clothing.

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9 - Physical and Chemical Properties

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Appearance Physical State: Liquid
Property Value At Temperature or Pressure
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pH N/A
BP/BP Range N/A
MP/MP Range N/A
Flash Point N/A
Flammability N/A
Autoignition Temp N/A
Oxidizing Properties N/A
Explosive Properties N/A
Explosion Limits N/A
Vapor Pressure N/A
Partition Coefficient Log Kow: - 1,672.
Viscosity N/A
Vapor Density N/A
Saturated Vapor Conc. N/A
Evaporation Rate N/A
Bulk Density N/A
Decomposition Temp. N/A
Solvent Content N/A
Water Content N/A
Surface Tension N/A
Conductivity N/A
Miscellaneous Data N/A
Solubility N/A

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10 - Stability and Reactivity

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STABILITY
Stable: Stable.
Materials to Avoid: Oxidizing agents.
HAZARDOUS DECOMPOSITION PRODUCTS
Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
Nitrogen oxides.
HAZARDOUS POLYMERIZATION
Hazardous Polymerization: Will not occur

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11 - Toxicological Information

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RTECS NUMBER: TY6736000
SENSITIZATION
Sensitization: Sensitizer.
Skin: May cause allergic skin reaction. The preceding data, or
interpretation of data, was determined using Quantitative
Structure Activity Relationship (QSAR) modeling.
SIGNS AND SYMPTOMS OF EXPOSURE
To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
ROUTE OF EXPOSURE
Skin Contact: May cause skin irritation.
Skin Absorption: May be harmful if absorbed through the skin.
Eye Contact: May cause eye irritation.
Inhalation: May be harmful if inhaled. Material may be
irritating to mucous membranes and upper respiratory tract.
Ingestion: Harmful if swallowed.

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12 - Ecological Information
ALDRICH www.molbase.com

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No data available.

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13 - Disposal Considerations

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SUBSTANCE DISPOSAL
Contact a licensed professional waste disposal service to dispose
of this material. Dissolve or mix the material with a combustible
solvent and burn in a chemical incinerator equipped with an
afterburner and scrubber. Observe all federal, state, and local
environmental regulations.

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14 - Transport Information

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RID/ADR
Non-hazardous for road transport.
IMDG
Non-hazardous for sea transport.
IATA
Non-hazardous for air transport.

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15 - Regulatory Information

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CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
INDICATION OF DANGER: Xn
Harmful.
R-PHRASES: 22-43
Harmful if swallowed. May cause sensitization by skin contact.
S-PHRASES: 36/37
Wear suitable protective clothing and gloves.

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16 - Other Information

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WARRANTY
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. Inc.,
shall not be held liable for any damage resulting from handling or
from contact with the above product. See reverse side of invoice
or packing slip for additional terms and conditions of sale.
Copyright 2010 Co. License granted to make
unlimitedpaper copies for internal use only.
DISCLAIMER
For R&D use only. Not for drug, household or other uses.
ALDRICH www.molbase.com

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SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  2-硝基-1-丁醇	2-nitro-1-butanol	609-31-4	C4H9NO3	119.12

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	5-ethyl-5-nitro-[1,3]dioxane	4064-89-5	C6H11NO4	161.158
  2-甲基-2-硝基-1-丙醇	2-nitro-2-methylpropanol	76-39-1	C4H9NO3	119.12

反应信息

• 作为反应物：
  描述：

  2-乙基-2-硝基-1,3-丙二醇 在 甲醇 、 镍 、 对甲苯磺酸 、 苯 作用下， 60.0~75.0 ℃ 、9.81 MPa 条件下， 生成 5-ethyl-2-(1-ethyl-pentyl)-[1,3]dioxan-5-ylamine
  参考文献：
  名称：

  Some Nitro and Amino Acetals Derived from Polyhydric Nitro Alcohols

  摘要：

  DOI：

  10.1021/ja01855a030
• 作为产物：
  描述：

  聚合甲醛 、 硝基丙烷 在 potassium carbonate 作用下， 生成 2-乙基-2-硝基-1,3-丙二醇
  参考文献：
  名称：

  Pauwels, Chemisches Zentralblatt, 1898, vol. 69, # I, p. 193

  摘要：

  DOI：

文献信息

• Compositions and method comprising aminoalcohol derivatives as membrane
  申请人：——

  公开号：US05482965A1

  公开（公告）日：1996-01-09

  A method and compositions for enhancing absorption of topically administered physiologically active agents through the skin and mucous membranes of humans and animals in a transdermal device or formulation for local or systemic use, comprising a therapeutically effective amount of a pharmaceutically active agent and a non-toxic, effective amount of penetration enhancing agent of the formula I or a physiologically acceptable salt thereof: ##STR1## wherein: R.sup.1, R.sup.2, R.sup.3 and R.sup.4 are as defined herein.

  一种用于增强人类和动物皮肤和粘膜对经皮途径局部或全身使用的外用生理活性药物吸收的方法和组合物，包括治疗有效量的药用活性剂和公认为生理可接受的盐的非毒性、有效量的渗透增强剂，其化学式为I或其生理上可接受的盐：##STR1## 其中：R.sup.1、R.sup.2、R.sup.3和R.sup.4如本文所定义。
• 1,3,2-dioxaborinanes
  申请人：Chemie Linz Aktiengesellschaft

  公开号：US04608440A1

  公开（公告）日：1986-08-26

  Novel 1,3,2-dioxaborinanes of the general formula ##STR1## wherein R.sub.1 is a straight-chain or branched alkyl group having 1 to 20 carbon atoms, a phenyl group or bromine, Y is a 1-oxy-2-thioethyl group, a 1-oxy-4-thiophenyl group or oxygen, each group Z independently of the others is a straight-chain or branched alkyl group having 1 to 20 carbon atoms, a cycloalkyl, bicycloalkyl or cycloalkylalkyl group, a phenyl group or a phenylalkyl radical, and n is the number 1 or 2. The compounds possess outstanding biocidal properties.

  通用公式##STR1##中的新型1,3,2-二氧硼环烷，其中R.sub.1是具有1至20个碳原子的直链或支链烷基，苯基或溴，Y是1-氧-2-硫乙基基团，1-氧-4-硫苯基基团或氧，每个Z基团独立于其他基团，是具有1至20个碳原子的直链或支链烷基，环烷基，双环烷基或环烷基烷基，苯基或苯基烷基基团，n是数字1或2。这些化合物具有出色的杀生物性能。
• [EN] PROCESS FOR THE PREPARATION OF NITROALCOHOLS<br/>[FR] PROCÉDÉ POUR LA PRÉPARATION DE NITROALCOOLS
  申请人：ANGUS CHEMICAL

  公开号：WO2013133925A1

  公开（公告）日：2013-09-12

  A process of preparing a nitroalcohol, e.g., 2-nitro-2-methyl-1-propane, from a nitropolyol, e.g., 2-nitro-2 -methyl-1,3-propanediol, the process comprising the step of contacting under hydrogenation conditions the nitropolyol with hydrogen, a hydrogenation catalyst and, optionally, a chelating agent.

  一种制备硝基醇的过程，例如，从硝基多元醇（如2-硝基-2-甲基-1,3-丙二醇）制备2-硝基-2-甲基-1-丙醇，该过程包括在氢化条件下将硝基多元醇与氢、氢化催化剂以及任选的螯合剂接触的步骤。
• PROCESS FOR MAKING AMINOALCOHOL COMPOUNDS
  申请人：Moore David W.

  公开号：US20110224460A1

  公开（公告）日：2011-09-15

  Provided is a process for making an aminoalcohol compound. The process comprises using an excess amount of aliphatic aldehyde in a condensation step between the aldehyde and a nitroalkane, and using an aldehyde scavenger in a reductive hydrogenation step. The process yields aminoalcohol compounds exhibiting reduced color and odor.

  提供了一种制备氨基醇化合物的过程。该过程包括在醛和硝基烷烃之间的缩合步骤中使用过量的脂肪族醛，并在还原氢化步骤中使用醛捕捉剂。该过程产生的氨基醇化合物具有减少颜色和气味的特性。
• Aliphatic nitro-compounds—LIII
  作者：H. Piotrowska、B. Serafin、T. Urbański

  DOI：10.1016/s0040-4020(01)99184-7

  日期：1963.1

  A series of new derivatives of 2-phenyl-5-nitro-1,3-dioxa-2-boracyclohexane have been prepared. The properties and I.R. spectra of these compounds are compared with 1,3-dioxane derivatives.

  制备了一系列新的2-苯基-5-硝基-1，3-二氧杂-2-硼环己烷的衍生物。将这些化合物的性质和IR光谱与1,3-二恶烷衍生物进行了比较。

表征谱图