메틸(디엘-2)부틸산

2-Methylbutanoic Acid

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기본 정보

CAS: 116-53-0
표준 SMILES: CCC(C)C(=O)O
InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N
분자식: C5H10O2
평균 분자량: 102.13 g/mol
단동위원소 질량: 102.06807956

개요

2-methylbutyric acid is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.

이름 및 식별자

우선 이름: 2-Methylbutanoic Acid
IUPAC: 2-methylbutanoic acid
현지명: 메틸(디엘-2)부틸산
영어명: Methylbutyric acid
분자식: C5H10O2
분자량: 102.13

이름 및 동의어

2-Methylbutanoic acid116-53-02-METHYLBUTYRIC ACIDDL-2-Methylbutyric acidButanoic acid, 2-methyl-Ethylmethylacetic acidMethylethylacetic acid2-Methybutyric acidalpha-Methylbutyric acidFEMA No. 2695DTXSID5021621PX7ZNN5GXK

이름 더 보기

(+/-)-2-메틸뷰티르산메틸(디엘-2)부틸산2-메틸뷰티르산FEMA 2695MethylbutyricAciCARBOXYLIC ACID C5RARECHEM AL BO 0094DL-2-METHYBUTYRICACIDMETHYLETHYL ACETIC ACIDEthylmethyl-laceticacid

NSC-7304DTXCID301621CHEBI:37070RefChem:910087204-145-2209-982-7Methylbutyric acid2-Methyl butyric acid

데이터베이스 식별자

CAS: 116-53-0、600-07-7、9007-16-3
PubChem CID: 8314
DTXSID: DTXSID5021621
ChEMBL: CHEMBL1160012
ChEBI: CHEBI:37070
UNII: PX7ZNN5GXK
EC Number: 204-145-2、209-982-7
Nikkaji: J2.000A

물성

구조 계산 물성보충 중

XLogP: 1.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 68.5

실험 및 물리화학적 성질

DrugsPharmaceuticals

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

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

LogP · 2건

1.18

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

Density0.932-0.936

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1864) of reports.

Danger

H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1864 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

유해성 정보

Regulatory Information · 5건

Chemical: Butanoic acid, 2-methyl-

Regulation (EC) No 1831/2003 (amended)

Butanoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: 2-methylbutyric acid (EC: 204-145-2)

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

Hazard Classes and Categories · 2건

Met. Corr. 1 (100%)

Acute Tox. 4 (99.8%)

안전 데이터

wgk: 1
rtecs: EK7897000
ridadr: UN 3265 8/PG 3
risk_code: 21/22-34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: III

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

U.S. Production2023: 1,000,000 - <8,500,000 lb

Industry UsesSolvent

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2건

Agriculture, Forestry, Fishing and Hunting

Butanoic acid, 2-methyl-: ACTIVE

상·하류 제품 정보

상류 원료

하류 제품

2-methylbutanethioamide

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 116-53-0
표준 SMILES: CCC(C)C(=O)O
InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N
분자식: C5H10O2
평균 분자량: 102.13 g/mol
단동위원소 질량: 102.06807956

개요