2-Methylvaleric acid

HCID 7341

기본 정보

CAS: 22160-39-0
표준 SMILES: CCCC(C)C(=O)O
InChIKey: OVBFMEVBMNZIBR-UHFFFAOYSA-N
분자식: C6H12O2
평균 분자량: 116.16 g/mol
단동위원소 질량: 116.08372962

개요

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.

이름 및 식별자

우선 이름: 2-Methylvaleric acid
IUPAC: 2-methylpentanoic acid
영어명: 2-Methylvaleric acid
분자식: C6H12O2
분자량: 116.16

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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: J36.574B

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 78.6

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: -85 °C · -85°C
끓는 점: 196 · 196-197 °C(lit.)
밀도: 0.931 g/mL · 0.931 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.414(lit.)
인화점: 196 °F · 196 °F

안전 및 규제

GHS 분류

GHS Classification · 6건

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

유해성 정보

Regulatory Information · 4건

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 · 2건

Skin Corr. 1C (98.5%)

Skin Corr. 1B (100%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk: 3
rtecs: YV7700000
ridadr: UN 3265 8/PG 2
독성: rabbit,LD50,skin,2500mg/kg (2500mg/kg),Food and Chemical Toxicology. Vol. 20, Pg. 763, 1982.
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationPentanoic acid, 2-methyl-: ACTIVE

상·하류 제품 정보

하류 제품

N-(3,4-디클로로페닐)헥산아미드

공급사100 곳

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]

화합물 노트

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기본 정보

CAS: 22160-39-0
표준 SMILES: CCCC(C)C(=O)O
InChIKey: OVBFMEVBMNZIBR-UHFFFAOYSA-N
분자식: C6H12O2
평균 분자량: 116.16 g/mol
단동위원소 질량: 116.08372962

개요