4-Acetylbutyric acid

HCID 18407CAS 3128-06-1
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기본 정보

표준 SMILES
CC(=O)CCCC(=O)O
InChIKey
MGTZCLMLSSAXLD-UHFFFAOYSA-N
분자식
C6H10O3
평균 분자량
130.14 g/mol
단동위원소 질량
130.06299418

개요

5-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, a straight-chain fatty acid, a medium-chain fatty acid and an oxo fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.

이름 및 식별자

우선 이름
4-Acetylbutyric acid
IUPAC
5-oxohexanoic acid
영어명
4-acetylbutyric acid
분자식
C6H10O3
분자량
130.14

이름 및 동의어

4-Acetylbutyric acid5-OXOHEXANOIC ACID3128-06-15-Ketohexanoic acidHexanoic acid, 5-oxo-Glurate5-Ketocaproic acid5-oxo-hexanoic acid5-oxocaproic acid5-keto-n-caproic acidgamma-Acetylbutyric aciddelta-Oxocaproic acid
이름 더 보기
5-OxohexanoateKetohexanoicacid5-oxo-hexanoicaciRARECHEM AL BO 02424-acetylbutyri acid
delta-Ketocaproic acid4-acetyl-butyric acidMFCD00004412.delta.-Oxocaproic acid.delta.-Ketocaproic acid.gamma.-Acetylbutyric acid4-acetyl-butanoic acidRO0W8YUJ2W

데이터베이스 식별자

CAS
3128-06-1
PubChem CID
18407
DTXSID
DTXSID9062855
ChEBI
CHEBI:15888
UNII
RO0W8YUJ2W
EC Number
221-511-7
Nikkaji
J56.059F

물성

구조 계산 물성

XLogP
-0.3
극성 표면적
54.4 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
4
무거운 원자 수
9

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
SpringerMaterials PropertiesOptical coefficient

물리화학적 성질

녹는점
13 · 13-14 °C(lit.)
끓는 점
274 · 274-275 °C(lit.)
밀도
1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.4451(lit.)
인화점
230 °F · >230 °F
저장 조건
Sealed in dry,Room Temperature

화학적 성질

Liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29183000
risk_code
36/38
safety_code
26-36-24/25
기존화학 물질
KE-27594

화학 및 산업

용도 및 제조

General Manufacturing InformationHexanoic acid, 5-oxo-: INACTIVE
응용 분야 · 2건

용도4-Acetylbutyric acid is used in the synthesis of selective indomethacin analogues for AKR1C3 inhibition in the treatment of castrate-resistant prostate cancer. It is also used to prepare PARP inhibitors for the treatment of cancer.

용도4-Acetylbutyric acid may be used in the preparation of the following compounds:5-hydroxyhexanoic acid6-methyl1-3,4-dihydro-pyran-2-one, precursor for 5-acetyl-tetrahydro-2-(3H)-furanonesubstituted N-aminolactams(±)-5-methyl-δ-valerolactoneCrystal Structure of T.th. HB8 O-acetylserine sulfhydrylase Complexed with 4-Acetylbutyric acid

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
추가 설명 · 1건

정의ChEBI: 4-acetylbutyric acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.

관련 반응

36건
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