基本情報
- CAS
3682-42-6- 標準SMILES
CCC(C)C(=O)C(=O)OC- InChIKey
ZPSBJVARKCHQDF-UHFFFAOYSA-N- 分子式
- C7H12O3
- 平均分子量
- 144.17 g/mol
- 単同位体質量
- 144.07864424
概要
Methyl (R)-3-methyl-2-oxopentanoate is a fatty acid ester.
名称と識別子
- 優先名称
- Methyl 2-oxo-3-methylpentanoate
- IUPAC
- methyl 3-methyl-2-oxopentanoate
- 英語名
- Pentanoic acid, 3-methyl-2-oxo-, methyl ester
- 分子式
- C7H12O3
- 分子量
- 144.17
名称と別名
Methyl 3-methyl-2-oxopentanoate3682-42-6Pentanoic acid, 3-methyl-2-oxo-, methyl esterMethyl 3-methyl-2-oxovalerateMethyl 2-oxo-3-methylpentanoateMethyl 2-keto-3-methylvalerateFEMA No. 3713Valeric acid, 3-methyl-2-oxo-, methyl ester9909D8DVH1DTXSID10863244METHYL 2-OXO-3-METHYLPENTANOATE [FHFI]RefChem:814585
名称をさらに表示
METHYL2-OXO-3-METHYLPENTANOATE
Methyl 2oxo3methylvalerateMethyl 3methyl2oxovalerateMethyl 2keto3methylvalerateMethyl 3methyl2oxopentanoateDTXCID60811896Valeric acid, 3methyl2oxo, methyl esterPentanoic acid, 3methyl2oxo, methyl ester609-297-7
データベース識別子
- CAS
3682-42-6- PubChem CID
- 545106
- DTXSID
DTXSID10863244- ChEBI
CHEBI:168918- UNII
- 9909D8DVH1
- EC Number
- 609-297-7
- Nikkaji
- J109.245F
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 43.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 140
実験および物理化学的性質
Chemical ClassesOther Classes -> Esters, Other
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.988-0.995
Flavoring AgentsEU Flavoring substances
Solubility
slightly
slightly soluble in water; soluble in fat
(in ethanol)
Boiling Point
197.00 °C. @ 760.00 mm Hg
197 °C
Refractive Index1.416-1.426
Physical Descriptionliquid
物理化学的性質
- 沸点
- 50 · 50-60 °C(Press: 6 Torr)
- 比重(密度)
- 0.993 · 0.993±0.06 g/cm3(Predicted)
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
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Pentanoic acid, 3-methyl-2-oxo-, methyl ester
Pentanoic acid, 3-methyl-2-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, 3-methyl-2-oxo-, methyl ester: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA]
Hazard Classes and CategoriesNot Classified
安全データ
- tsca
- TSCA listed
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPentanoic acid, 3-methyl-2-oxo-, methyl ester: ACTIVE
サプライヤー2 社
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
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