557-00-6

• 常用中文名：异戊酸丙酯
• 常用英文名：PROPYL ISOPENTANOATE
• CAS号：557-00-6
• 分子式：C₈H₁₆O₂
• 分子量：144.211
• 发布时间：2018-08-20 12:13:52
• 更新时间：2024-01-05 11:32:21

名称

• 中文名: 异戊酸丙酯
• 英文名: propyl 3-methylbutanoate
• 中文别名: 3-甲基丁酸丙酯; 異戊酸丙酯
• 英文别名: PROPYL ISOPENTANOATE; Butanoic acid, 3-methyl-, propyl ester; Isovaleric acid,propyl ester; Isovaleric acid, propyl ester; Propyl 3-methylbutyrate; Butanoic acid,3-methyl-,propyl ester; Butyric acid, 3-methyl-, propyl ester; Propyl isovalerianate; propyl iso-valerianate; EINECS 209-148-2; Isovaleriansaeure-propylester; 3-methyl-butanoic acid,propyl ester; FEMA No. 2960; Propyl 3-methylbutanoate; 3OV1Y1&1; PropylIsovalerate

物化性质

• 密度: 0.9±0.1 g/cm3
• 沸点: 156.3±8.0 °C at 760 mmHg
• 分子式: C₈H₁₆O₂
• 分子量: 144.211
• 闪点: 46.7±8.3 °C
• 精确质量: 144.115036
• PSA: 26.30000
• LogP: 2.65
• 外观性状: 无色,非固定的液体/水果的气味
• 蒸汽压: 2.9±0.3 mmHg at 25°C
• 折射率: 1.411
• 储存条件:

  贮存：

  存放于阴凉干燥处，不露天堆放。

• 分子结构:

  1、 摩尔折射率：40.84

  2、 摩尔体积（cm³/mol）：164.4

  3、 等张比容（90.2K）：372.5

  4、 表面张力（dyne/cm）：26.3

  5、 极化率（10^-24cm³）：16.19

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.3

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:5

  5.互变异构体数量:无

  6.拓扑分子极性表面积26.3

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:97.4

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  一、物性数据

  1. 性状：无色液体，有甜果香

  2. 密度（g/mL ,25/4℃）：0.8025⁸⁶

  3. 折射率（nD20）：1.4031

  4. 闪点（℃）：34

  5. 沸点（ºC）： 155.7

  6. 相对密度（20℃，4℃）：0.8017

  7. 临界温度（ºC）：335.85

MSDS

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 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 wordWarning Hazard statement(s) H226Flammable liquid and vapour. Precautionary statement(s)none Supplemental Hazardnone Statements Other hazards - none 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 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 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. 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. 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 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. SECTION 9: Physical and chemical properties Information on basic physical and chemical properties a) AppearanceForm: clear, liquid Colour: colourless b) Odourlike fruit c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingno data available point f) Initial boiling point and no data available boiling range g) Flash point44 °C h) Evapouration rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative density0,859 g/cm3 at 25 °C n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Auto-ignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available 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 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 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 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. SECTION 14: Transport information UN number ADR/RID: 1993IMDG: 1993IATA: 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: 3IMDG: 3IATA: 3 Packaging group ADR/RID: IIIIMDG: IIIIATA: III Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available 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 SECTION 16: Other information Full text of H-Statements referred to under sections 2 and 3. H226Flammable 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.

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : NY1512000 CHEMICAL NAME : Isovaleric acid, propyl ester CAS REGISTRY NUMBER : 557-00-6 BEILSTEIN REFERENCE NO. : 1747146 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C8-H16-O2 MOLECULAR WEIGHT : 144.24 WISWESSER LINE NOTATION : 3OV1Y1&1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : 8222 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : IMSUAI Industrial Medicine and Surgery. (Northbrook, IL) V.18-42, 1949-73. For publisher information, see IOHSA5. Volume(issue)/page/year: 41,31,1972

安全

• 符号: GHS02
• 信号词: Warning
• 危害声明: H226
• 风险声明 (欧洲): R10
• 安全声明 (欧洲): 16
• 危险品运输编码: UN 3272 3/PG 3
• RTECS号: NY1512000

合成路线

71-23-8 503-74-2 ~66% 557-00-6

文献：Divakar, Soundar Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002 , vol. 41, # 9 p. 1919 - 1922

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