基本情報
- 標準SMILES
CC(C)C(C)O- InChIKey
MXLMTQWGSQIYOW-UHFFFAOYSA-N- 分子式
- C5H12O
- 平均分子量
- 88.15 g/mol
- 単同位体質量
- 88.088815
名称と識別子
- 優先名称
- 3-Methyl-2-butanol
- IUPAC
- 3-methylbutan-2-ol
- 英語名
- 3-Methyl-2-butanol
- 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
1517-66-4、598-75-4- PubChem CID
- 11732
- DTXSID
DTXSID20862268- ChEMBL
CHEMBL443470- ChEBI
CHEBI:77517- UNII
- 93FF0F303R
- EC Number
- 209-950-2
- Nikkaji
- J43.343H
物性
構造計算による物性
- XLogP
- 1.3
- 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
- 1
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 32
実験および物理化学的性質
Solubility
56 mg/mL at 25 °C
(in ethanol)
Boiling Point
112.00 to 114.00 °C. @ 760.00 mm Hg
112 °C
Kovats Retention Index
663;668;683;683;668;683;683;690;699;668;683;683;690;699;670;672;666;671;666;666
692.1;652;656;700
1094;1124;1118;1079;1094;1100;1108;1094;1100;1108;1090;1089;1091;1083;1089;1100
安全と法規制
GHS分類
GHS Classification
Warning
H226 (12.8%): Flammable liquid and vapor [Warning Flammable liquids];H332 (99.2%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (99.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 1475 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 2-Butanol, 3-methyl-
2-Butanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Overexposure may cause skin, eye, nose, and throat irritation, headache, dizziness, dyspnea, nausea, and vomiting; [Merck Index] Safe when used as a flavoring agent in food; [JECFA] A respiratory tract irritant; Harmful by inhalation; May defat the skin; [Alfa Aesar MSDS] See 2-Methyl-1-butanol and 2-Methyl-2-butanol.
安全と保護具
毒性情報
法規制情報
Regulatory Information
Chemical: 2-Butanol, 3-methyl-
2-Butanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
化学と産業
薬理情報
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
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