2-Methylvaleric acid

HCID 7341

基本情報

CAS: 22160-39-0
標準SMILES: CCCC(C)C(=O)O
InChIKey: OVBFMEVBMNZIBR-UHFFFAOYSA-N
分子式: C6H12O2
平均分子量: 116.16 g/mol
単同位体質量: 116.08372962

概要

2-methylvaleric acid is a methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a monocarboxylic acid, a short-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a 2-methylvalerate.

名称と識別子

優先名称: 2-Methylvaleric acid
IUPAC: 2-methylpentanoic acid
英語名: 2-Methylvaleric acid
分子式: C6H12O2
分子量: 116.16

名称と別名

2-Methylpentanoic acid2-METHYLVALERIC ACID97-61-0Pentanoic acid, 2-methyl-2-Pentanecarboxylic acidMethylpropylacetic acidValeric acid, 2-methyl-alpha-Methylvaleric acidFEMA No. 2754DTXSID902163326A19CG6J9NSC-8406

名称をさらに表示

FEMA 2754FEMA NUMBER 2754RARECHEM AL BE 01352-METHYL-N-VALERIC ACID2-METHYL-N-PENTANOIC ACIDN-PENTANE-2-CARBOXYLIC ACID

DTXCID401633CHEBI:167644RefChem:476306202-594-9684-233-92-methyl valeric acid2-methyl-pentanoic acid22160-39-0

データベース識別子

CAS: 22160-39-0、27936-41-0、97-61-0
PubChem CID: 7341
DTXSID: DTXSID9021633
ChEMBL: CHEMBL1204680
ChEBI: CHEBI:167644
UNII: 26A19CG6J9
EC Number: 202-594-9、684-233-9
Nikkaji

物性

構造計算による物性

XLogP: 1.8
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 78.6

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

FragrancesFragrance Ingredient (2-Methylvaleric acid) -> IFRA transparency List

LogP1.8

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.919-0.922

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 · 6 件

This chemical does not meet GHS hazard criteria for 1.5% (24 of 1615) of reports.

Danger

H314 (98.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1615 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory Information · 4 件

Chemical: Pentanoic acid, 2-methyl-

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23844

2-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA mild to moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and Categories · 2 件

Skin Corr. 1C (98.5%)

Skin Corr. 1B (100%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk: 3
rtecs: YV7700000
ridadr: UN 3265 8/PG 2

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationPentanoic acid, 2-methyl-: ACTIVE

上流・下流製品情報

下流製品

N-(3,4-ジクロロフェニル)-2-メチルペンタンアミド

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

化合物ノート

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基本情報

CAS: 22160-39-0
標準SMILES: CCCC(C)C(=O)O
InChIKey: OVBFMEVBMNZIBR-UHFFFAOYSA-N
分子式: C6H12O2
平均分子量: 116.16 g/mol
単同位体質量: 116.08372962

概要