基本情報
- 標準SMILES
CCCC(C)O- InChIKey
JYVLIDXNZAXMDK-UHFFFAOYSA-N- 分子式
- C5H12O
- 平均分子量
- 88.15 g/mol
- 単同位体質量
- 88.088815
概要
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.
名称と識別子
- 優先名称
- 2-Pentanol
- IUPAC
- pentan-2-ol
- 現地名
- (S)-(+)-2-ペンタノール
- 英語名
- (S)-(+)-2-Pentanol
- 分子式
- C5H12O
- 分子量
- 88.15
名称と別名
名称をさらに表示
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 27.1
実験および物理化学的性質
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
物理化学的性質
- 融点
- -50 °C · -50 °C
- 沸点
- 118 · 118-119 °C (lit.)
- 比旋光度
- 13 · 13 º (c=neat)
- 比重(密度)
- 0.81 g/mL · 0.81 g/mL at 25 °C (lit.)
- 蒸気密度
- 3 · 3 (vs air)
- 蒸気圧
- 3.7 · 3.7-41hPa at 20-50℃
- 屈折率
- 20 · n20/D 1.406(lit.)
- 闪点
- 93 °F · 93 °F
- 貯蔵温度
- Flammables area
- 外見
- clear liquid
- 酸解離定数(Pka)
- 15.31 · 15.31±0.20(Predicted)
- 色
- Colorless to Almost colorless
- 爆発限界(explosive limit)
- 9 % · 9%
- 水溶解度
- 溶ける
- 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
- 表面張力
- 63.3 mN/m · 63.3mN/m at 1g/L and 20℃
- CAS データベース
- 26184 · 26184-62-3(CAS DataBase Reference)
化学的性質
化学的特性Colorless to light yellow liqui
安全と法規制
GHS分類
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
危険有害性情報
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.
安全と保護具
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.
毒性情報
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
安全データ
- wgk
- 2
- rtecs
- SA4900000
- ridadr
- UN 1105 3/PG 3
- hs_code
- 29051990
- risk_code
- 10-36/37/38-66-37-20
- 化審法
- (2)-217
- 消防法
- 危-4-2-III
- hazard_code
- Xn,Xi,F
- safety_code
- 46-26-16-24/25
- hazard_class
- 3
- packing_group
- III
- 自然発火温度
- 657 °F
- Hazard Classifications
- Acute Tox. 4 InhalationFlam. Liq. 3STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
用途と製造
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
応用分野
使用(S)-(+)-2-Pentanol is a building block used in the synthesis of highly ptent and selective intranasal toll-like receptor 7 agonists for treating asthma.
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