基本信息
- 标准SMILES
CCCC(C)O- InChIKey
JYVLIDXNZAXMDK-UHFFFAOYSA-N- 分子式
- C5H12O
- 平均分子量
- 88.15 g/mol
- 单同位素质量
- 88.088815
概述
Sec-amyl alcohol appears as a clear colorless liquid with a strong odor. Moderately toxic by ingestion and vapors may irritate skin and eyes. Vapors are heavier than air.
名称与标识
- 首选名称
- 2-Pentanol
- IUPAC
- pentan-2-ol
- 中文名
- (S)-(+)-2-戊醇
- 英文名
- (S)-(+)-2-Pentanol
- 分子式
- C5H12O
- 分子量
- 88.15
名称与别名
展开更多名称
数据库标识
- CAS
26184-62-3、26635-63-2、31087-44-2、50858-14-5、51000-78-3、584-02-1、6032-29-7- PubChem CID
- 22386
- DTXSID
DTXSID3052721- ChEMBL
CHEMBL45065- ChEBI
CHEBI:77518- UNII
- 04G7050365
- EC Number
- 227-907-6、256-810-1
- Nikkaji
- J9.802G
性质
结构计算性质
- XLogP
- 1.2
- 极性表面积
- 20.2 Ų
- 氢键供体
- 1
- 氢键受体
- 1
- 可旋转键
- 2
- 重原子
- 6
- 形式电荷
- 0
- 复杂度
- 27.1
实验与物化性质
LogP
1.19
1.25
1.34
Density
0.82 (NIOSH, 2024) - Less dense than water; will float
Relative density (water = 1): 0.8
0.802-0.808
0.82
Solubility
44.6 mg/mL at 25 °C
Solubility in water, g/100ml at 20 °C: 16.6 (good)
very soluble in water; soluble in alcohol and ether
(in ethanol)
Flash Point
95 °F (NIOSH, 2024)
33 °C
(oc) 95 °F
Boiling Point
234 °F at 760 mmHg (NIOSH, 2024)
119 °C
118-119 °C
234 °F
Melting Point
-73 °C
-50 °C
物理化学性质
- 熔点
- -50 °C · -50 °C
- 比旋光度
- 13 · 13 º (c=neat)
- 沸点
- 118 · 118-119 °C (lit.)
- 密度
- 0.81 g/mL · 0.81 g/mL at 25 °C (lit.)
- 蒸气密度
- 3 · 3 (vs air)
- 蒸气压
- 3.7 · 3.7-41hPa at 20-50℃
- 折射率
- 20 · n20/D 1.406(lit.)
- 闪点
- 93 °F · 93 °F
- 储存条件
- Flammables area
- 酸度系数(pKa)
- 15.31 · 15.31±0.20(Predicted)
- 形态
- clear liquid
- 颜色
- Colorless to Almost colorless
- 爆炸极限值(explosive limit)
- 9 % · 9%
- 水溶解性
- soluble
- BRN
- 1718820 · 1718820
- InChI
- 1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
- InChIKey
- JYVLIDXNZAXMDK-YFKPBYRVSA-N
- SMILES
- CCC[C@H](C)O
- LogP
- 1.2 at · 1.2 at 23℃ and pH6.3-6.6
- 表面张力
- 63.3 mN/m · 63.3mN/m at 1g/L and 20℃
- CAS 数据库
- 26184 · 26184-62-3(CAS DataBase Reference)
安全与法规
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (11 of 1753) of reports.
Warning
H226 (99.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P319, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1753 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危害信息
Regulatory Information
Chemical: 2-Pentanol
Regulation (EC) No 1831/2003 (amended)
2-Pentanol: HSNO Approval: HSR001417 Approved with controls
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Flammable. Above 33 °C explosive vapour/air mixtures may be formed.
Hazards Summary
An eye, nose, and throat irritant; [Hawley] An eye and respiratory tract irritant; Narcotic effects; [Merck Index] A skin, eye, nose, and throat irritant; [CAMEO] A skin, eye, nose, and throat irritant; Inhalation of high concentrations can cause CNS depression; [CHEMINFO] A skin and eye irritant; [eChemPortal: ERMA] An irritant; Chronic exposure may cause injury to CNS, kidneys, and lungs; [MSDSonline]
Reactivity Profile
Flammable and/or toxic gases are generated by the combination of alcohols, such as SEC-AMYL ALCOHOL, with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
安全与防护
Fire Fighting
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Use powder, alcohol-resistant foam, water spray, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Refer for medical attention.
Remove contaminated clothes. Rinse skin with plenty of water or shower. Seek medical attention if you feel unwell.
Rinse with plenty of water (remove contact lenses if easily possible). Refer for medical attention.
Rinse mouth. Do NOT induce vomiting. Refer immediately for medical attention.
First Aid
Excerpt from NIOSH Pocket Guide for Isoamyl alcohol (secondary):
(General first aid procedures)
Spillage Disposal
Remove all ignition sources. Personal protection: filter respirator for organic gases and particulates adapted to the airborne concentration of the substance. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
毒理信息
Exposure Routes
The substance can be absorbed into the body by inhalation and by ingestion.
inhalation, ingestion, skin and/or eye contact
Signs and Symptoms
Cough. Sore throat. Headache. Nausea. Dizziness. Drowsiness. Unconsciousness.
Redness.
Redness. Pain. Temporary loss of vision.
Abdominal pain. Burning sensation in the throat and chest. Further see Inhalation.
irritation eyes, skin, nose, throat; headache, dizziness; cough, dyspnea (breathing difficulty), nausea, vomiting, diarrhea; skin cracking; In Animals: narcosis
安全数据
- wgk
- 2
- RTECS号
- SA4900000
- 包装类别
- III
- 危险等级
- 3
- 存储类别
- 3 - Flammable liquids
- 安全说明
- 46-26-16-24/25
- 海关编码
- 29051990
- 自燃温度
- 657 °F
- 危险品标志
- Xn,Xi,F
- 危险性类别
- Acute Tox. 4 InhalationFlam. Liq. 3STOT SE 3
- 危险类别码
- 10-36/37/38-66-37-20
- 危险品运输编号
- UN 1105 3/PG 3
化学与工业
药理信息
用途与制造
Uses
Used as solvent for paints and lacquers and to make drugs; [Hawley] Used to make catalyst systems and methanol; Also used as a solvent for primers and for extracting 2-hydroxy-4-methylthiobutyric acid; [CHEMINFO]
Painting (Solvents) [Category: Paint]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
上下游产品信息
上游原料
试剂价格
- P0743 · 1ML
- (S)-(+)-2-戊醇(S)-(+)-2-Pentanol — 420元
- P0743 · 5ML
- (S)-(+)-2-戊醇(S)-(+)-2-Pentanol — 1490元
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