기본 정보
- 표준 SMILES
CCCCCC(C)C(=O)O- InChIKey
NKBWMBRPILTCRD-UHFFFAOYSA-N- 분자식
- C8H16O2
- 평균 분자량
- 144.21 g/mol
- 단동위원소 질량
- 144.11502975
개요
2-Methylheptanoic acid is a medium-chain fatty acid.
이름 및 식별자
- 우선 이름
- 2-Methylheptanoic acid
- IUPAC
- 2-methylheptanoic acid
- 영어명
- 2-Methylheptanoic acid
- 분자식
- C8H16O2
- 분자량
- 144.21
이름 및 동의어
2-METHYLHEPTANOIC ACID2-Methylenanthic acidHeptanoic acid, 2-methyl-alpha-Methylheptanoic acidFEMA No. 270642C9131FOZUNII-42C9131FOZEINECS 214-704-22-METHYLHEPTANOIC ACID [FHFI]DTXSID20862581.ALPHA.-METHYLHEPTANOIC ACIDRefChem:88329
이름 더 보기
FEMA 2706FEMA NUMBER 27062-methyl-heptanoicacia-Methylheptanoic acidMethyl Heptanoic Acid(2S)-2-methylheptanoate2-MethylheptanoicAcid>
DTXCID30811323(+-)-2-METHYLHEPTANOIC ACID214-704-2NKBWMBRPILTCRD-UHFFFAOYSA-N1188-02-9Methylamylacetic acid2-methyl-heptanoic acidheptane-2-carboxylic acid
데이터베이스 식별자
- CAS
1188-02-9- PubChem CID
- 14475
- DTXSID
DTXSID20862581- ChEMBL
CHEMBL1789306- ChEBI
CHEBI:179946- UNII
- 42C9131FOZ
- EC Number
- 214-704-2
- Nikkaji
- J203.450F
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 99.4
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.899-0.905
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
Very slightly soluble in water; soluble in oils
soluble (in ethanol)
Boiling Point
140.00 °C. @ 30.00 mm Hg
121-122 °C (13 mm Hg)
Melting Point15.00 °C. @ 760.00 mm Hg
Refractive Index1.420-1.427
Physical Descriptioncolourless oily liquid, solidifies in the cold to colourless or white scaly crystals; fatty, sour, rancid-like aroma
물리화학적 성질
- 끓는 점
- 140 °C/30 · 140 °C/30 mmHg (lit.)
- 밀도
- 0.906 g/mL · 0.906 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.425(lit.)
- FEMA
- 2706 · 2706 | 2-METHYLHEPTANOIC ACID
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 산도 계수 (pKa)
- 4.82 · 4.82±0.21(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 냄새
- 1 % · 프로필렌 글리콜 중 1.00%. 왁시 그린 치즈 스웨티 버터 밀크
- 냄새 유형
- 밀랍같은
- 생물학적 소스
- synthetic
- JECFA Number
- 1212 · 1212
- 주요 응용
- 향료 및 향
- InChI
- 1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
- InChIKey
- NKBWMBRPILTCRD-UHFFFAOYSA-N
- SMILES
- CCCCCC(C)C(O)=O
- LogP
- 2.72 · 2.72
- EPA
- 2 · Heptanoic acid, 2-methyl- (1188-02-9)
화학적 성질
2-Methylheptanoic acid has a fatty, sour odor (rancid-like); sour, fruity and nut-like flavor.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 5.4% (79 of 1450) of reports.
Warning
H315 (94.4%): 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 1450 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Heptanoic acid, 2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Heptanoic acid, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, 2-methyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (94.4%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG III
- HS 번호
- 2915 90 70
- risk_code
- 37/38-41
- hazard_code
- Xi
- safety_code
- 26-39-24/25
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-24154
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHeptanoic acid, 2-methyl-: ACTIVE
응용 분야
개요2-Methylheptanoic acid has a fatty, sour odor (rancid-like) with a sour, fruity, and nut-like flavor. May be synthesized by decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared.
출처Reported found in lamb, mutton and tea
용도2-Methylheptanoic Acid is used as a reagent in the synthesis of novel isoniazid derivatives with potent antitubercular activity.
일반 설명2-Methylheptanoic acid has been identified in honey.
제조 방법
By decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared
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