基本情報
- CAS
1878-18-8- 標準SMILES
CCC(C)CS- InChIKey
WGQKBCSACFQGQY-UHFFFAOYSA-N- 分子式
- C5H12S
- 平均分子量
- 104.22 g/mol
- 単同位体質量
- 104.06597138
概要
2-Methyl-1-butanethiol is an alkanethiol.
名称と識別子
- 優先名称
- 2-Methyl-1-butanethiol
- IUPAC
- 2-methylbutane-1-thiol
- 現地名
- 2-メチル-1-ブタンチオール
- 英語名
- 2-Methyl-1-butanethiol
- 分子式
- C5H12S
- 分子量
- 104.21
名称と別名
2-Methyl-1-butanethiol1878-18-82-Methylbutane-1-thiol1-Butanethiol, 2-methyl-FEMA No. 33032-methyl-1-butane thiol1-mercapto-2-methylbutane8ZRO873BR6EINECS 217-515-3DTXSID508627712-METHYL-1-BUTANETHIOL [FHFI]RefChem:474898
名称をさらに表示
2-メチル-1-ブタンチオール2-メチルブタン-1-チオール光学活性アミルメルカプタン2-メチルブチルメルカプタンイソペンタン-1-チオールFEMA 3303T-AMYLMERCAPTANCH3CH2CH(CH3)CH2SH2-methyl-1-butanethio2-methyl-butane-1-thiol
DTXCID60811492(+-)-2-METHYL-1-BUTANETHIOL217-515-32-Methylbutyl mercaptanMFCD000048832-MethylbutanethiolUNII-8ZRO873BR62-methyl-butanethiol
データベース識別子
- CAS
1878-18-8- PubChem CID
- 15877
- DTXSID
DTXSID50862771- ChEBI
CHEBI:173326- UNII
- 8ZRO873BR6
- EC Number
- 217-515-3
- Nikkaji
- J44.080I
物性
構造計算による物性
- XLogP
- 2.2
- 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
- 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
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.842-0.847
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
116.00 to 118.00 °C. @ 760.00 mm Hg
116-118 °C
Refractive Index1.439-1.449
Physical Descriptioncolourless liquid with disagreeable odour
物理化学的性質
- 融点
- -109.95 °C · -109.95°C (estimate)
- 沸点
- 116 · 116-117 °C(lit.)
- 比重(密度)
- 0.848 g/mL · 0.848 g/mL at 25 °C(lit.)
- 蒸気圧
- 41.4 mm · 41.4 mm Hg ( 37.7 °C)
- 屈折率
- 20 · n20/D 1.447(lit.)
- FEMA
- 3303 · 3303 | 2-METHYL-1-BUTANETHIOL
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H225 (11.1%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1446 reports by companies from 8 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-Butanethiol, 2-methyl-
1-Butanethiol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (11.1%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1111 3/PG 2
- hs_code
- 29309090
- risk_code
- 11-36/37/38-20/21/22
- 化審法
- (2)-464
- 消防法
- 危-4-1-II
- hazard_code
- F,Xi,Xn
- safety_code
- 16-26-33-36/37/39
- hazard_class
- 3
- packing_group
- II
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1-Butanethiol, 2-methyl-: ACTIVE
応用分野
説明Prepared from 2-methyl-1-butyl isothiourea picrate by conversion to bis [(s)-2-methylbutyl] disulfide, followed by reduction to the corresponding thiol, using sodium metal in liquid ammonia.
天然物の起源Reported as occurring in the petroleum fraction boiling between 111 and 150°C; also in cooked beef.
使用2-Methyl-1-butanethiol is a thiol with antiinflammatory properties.
調製方法
製造方法From 2-methyl-1-butyl isothiourea picrate by conversion to bis [(s)-2-methylbutyl] disulfide, followed by reduction to the corresponding thiol, using sodium metal in liquid ammonia.
上流・下流製品情報
上流原料
サプライヤー90 社
関連反応
4 件
化合物ノート
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