5-메틸헥사노이드산

5-Methylhexanoic acid

HCID 12344CAS 1330-19-4
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(C)CCCC(=O)O
InChIKey
MHPUGCYGQWGLJL-UHFFFAOYSA-N
분자식
C7H14O2
평균 분자량
130.18 g/mol
단동위원소 질량
130.09937969

개요

5-methyl-hexanoic acid is a medium-chain fatty acid.

이름 및 식별자

우선 이름
5-Methylhexanoic acid
IUPAC
5-methylhexanoic acid
현지명
5-메틸헥사노이드산
영어명
5-Methylhexanoic acid
분자식
C7H14O2
분자량
130.18

이름 및 동의어

5-METHYLHEXANOIC ACID628-46-6Isoenanthic acid5-Methylcaproic acidIsoamylacetic acidHexanoic acid, 5-methyl-5-Methyl hexanoic acidIsovenanthic acid5-methyl-hexanoic acid5-Methylhexylic acidFEMA No. 3572N1AK4X34C2
이름 더 보기
5-메틸헥사노이드산FEMA 3572Zinc01587816isoenanthicacidsoheptylic acidFEMA NUMBER 3572isoheptylic acid5-methylhexylicacidIsoamylaceric acid
DTXSID8044252NSC-1075DTXCID6024252RefChem:103197613-089-1Isoheptanoic acid1330-19-45-METHYLHEXANOICACID

데이터베이스 식별자

CAS
1330-19-4、628-46-6
PubChem CID
12344
DTXSID
DTXSID8044252
ChEMBL
CHEMBL3182412
ChEBI
CHEBI:179997
UNII
N1AK4X34C2
EC Number
215-534-1、613-089-1
Nikkaji
J95.660K

물성

구조 계산 물성

XLogP
2.2
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
9

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.912 (24 °C)
Flavoring AgentsEU Flavoring substances
Solubility · 2건

soluble in water; miscible with fat

(in ethanol)

물리화학적 성질

녹는점
-55.77 °C · -55.77°C (estimate)
끓는 점
216 °C · 216°C
밀도
0 · 0,91 g/cm3
FEMA
3572 · 3572 | 5-METHYLHEXANOIC ACID
굴절률
1.422 · 1.4220
인화점
100 °C · >100°C

화학적 성질

5-Methylhexanoic acid has a fermented cheese odor.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Danger

H314 (12.5%): 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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 5건

Chemical: Hexanoic acid, 5-methyl-

Chemical: Isoheptanoic acid

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

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

Hexanoic acid, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Isoheptanoic acid: Human health tier I assessment
Hazard Classes and CategoriesSkin Corr. 1B (12.5%)

안전 데이터

wgk
WGK 3
tsca
TSCA listed
rtecs
MO8400900
ridadr
3265
HS 번호
2915907098
risk_code
34-41

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationHexanoic acid, 5-methyl-: ACTIVE
응용 분야 · 3건

개요5-Methylhexanoic acid has a fermented cheese odor.

출처Reported found in heated pork, strawberry, tea, mango and babaco fruit (Carica pentagona Heilborn)

용도Ion-exclusion chromatographic separations of C1-C6 aliphatic carboxylic acids on a sulfonated styrene-divinylbenzene co-polymer resin column, high sensitive conductimetric detection is achieved with 5-methylhexanoic acid as eluent.

상·하류 제품 정보

공급사50 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
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韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

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