5-메틸헥사노이드산
5-Methylhexanoic acid
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기본 정보
- CAS
1330-19-4- 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 물성보충 중
- 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
- 형식 전하
- 0
- 복잡도
- 86.9
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
soluble in water; miscible with fat
(in ethanol)
Boiling Point216 °C
Melting Point< -25 °C
Refractive Index1.422
Physical Description
Liquid
liquid with a cheese fermented odour
Collision Cross Section136.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8044252]
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- 포장분류
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationHexanoic acid, 5-methyl-: ACTIVE
응용 분야
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
상류 원료
관련 반응
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