基本情報
- CAS
513-44-0- 標準SMILES
CC(C)CS- InChIKey
BDFAOUQQXJIZDG-UHFFFAOYSA-N- 分子式
- C4H10S
- 平均分子量
- 90.19 g/mol
- 単同位体質量
- 90.05032132
概要
Isobutanethiol has been reported in Psidium guajava and Mephitis mephitis with data available.
名称と識別子
- 優先名称
- Isobutyl mercaptan
- IUPAC
- 2-methylpropane-1-thiol
- 英語名
- Isobutanethiol
- 分子式
- C4H10S
- 分子量
- 90.1872
名称と別名
Isobutyl mercaptan2-METHYL-1-PROPANETHIOL2-Methylpropane-1-thiolIsobutanethiol1-Propanethiol, 2-methyl-Isobutyl thiol2-Methylpropyl mercaptanEINECS 208-162-6BRN 17308909H070UFP2XISOBUTYL MERCAPTAN [MI]DTXSID9060156
名称をさらに表示
FEMA NO. 3874BDFAOUQQXJIZDG-UHFFFAOYSA-4-01-00-01605 (Beilstein Handbook Reference)2-METHYL-1-PROPANETHIOL [FHFI]RefChem:791632DTXCID2040999InChI=1/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3513-44-0
データベース識別子
- CAS
513-44-0- PubChem CID
- 10558
- DTXSID
DTXSID9060156- UNII
- 9H070UFP2X
- EC Number
- 208-162-6
- Nikkaji
- J6.281B
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 1 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
- 1
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 17.6
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.829-0.836
Flavoring AgentsEU Flavoring substances
Solubility
soluble in oil and alcohol
(in ethanol)
Boiling Point
88.50 °C. @ 760.00 mm Hg
87-89 °C
Melting Point-79 °C
Refractive Index1.437-1.444
Physical Description
Liquid
colourless liquid with cooked vegetable, mustard-like odour
安全と法規制
GHS分類
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1468 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1-Propanethiol, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
1-Propanethiol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Propanethiol, 2-methyl-: ACTIVE
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