기본 정보
- 표준 SMILES
CCCCC(C)C(=O)O- InChIKey
CVKMFSAVYPAZTQ-UHFFFAOYSA-N- 분자식
- C7H14O2
- 평균 분자량
- 130.18 g/mol
- 단동위원소 질량
- 130.09937969
개요
2-methylhexanoic acid is a medium-chain fatty acid.
이름 및 식별자
- 우선 이름
- 2-Methylhexanoic Acid
- IUPAC
- 2-methylhexanoic acid
- 현지명
- 메틸(2-)헥사논산
- 영어명
- 2-methylhexanoic acid
- 분자식
- C7H14O2
- 분자량
- 130.18
이름 및 동의어
2-METHYLHEXANOIC ACID4536-23-62-Methylcaproic acidHexanoic acid, 2-methyl-2-Hexanecarboxylic acidalpha-Methylcaproic acid2-methyl-hexanoic acidFEMA No. 3191.alpha.-Methylcaproic acidDTXSID9044241EINECS 224-883-9LUK37N0QM8
이름 더 보기
2-메틸헥산산메틸(2-)헥사논산2-메틸헥산산(2-METHYLHEXANOICACID)FEMA 3191sodium 2-methylhexanoateFEMA NUMBER 3191CARBOXYLIC ACID C72-Methylhexansαureα-Methylcaproicacid2-methyl-hexanoicacia-Methylcaproic acid
BRN 1721227DTXCID7024241CVKMFSAVYPAZTQ-UHFFFAOYSA-2-METHYLHEXANOIC ACID [FHFI]RefChem:476064224-883-9InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)2-Methylhexanoicacid
데이터베이스 식별자
- CAS
104490-70-2、4536-23-6- PubChem CID
- 20653
- DTXSID
DTXSID9044241- ChEMBL
CHEMBL1789229- ChEBI
CHEBI:138489- UNII
- LUK37N0QM8
- EC Number
- 224-883-9
- Nikkaji
- J108.732K
물성
구조 계산 물성
- XLogP
- 2.3
- 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
- 88.9
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
FragrancesFragrance Ingredient (2-Methylhexanoic acid) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.914-0.918 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, ether and water
(in ethanol)
Boiling Point105 °C (5 mm Hg)
Refractive Index1.419-1.422 (20 °C)
Physical Descriptioncolourless, oily liquid with a fruity odour
물리화학적 성질
- 녹는점
- -55.77 °C · -55.77°C (estimate)
- 끓는 점
- 209 · 209-210 °C (lit.)
- 밀도
- 0.918 g/mL · 0.918 g/mL at 25 °C (lit.)
- 증기압
- 0.0576 mmHg · 0.0576 mmHg ( 25 °C)(lit.)
- 굴절률
- 20 · n20/D 1.422(lit.)
- FEMA
- 3191 · 3191 | 2-METHYLHEXANOIC ACID
- 인화점
- 222 °F · 222 °F
- 저장 조건
- 2 · Store at 2-8°C
- 용해도
- Aqueous Base (Slightly), Chloroform (Soluble), Methanol (Slightly)
- 수용성
- 물에 용해됨
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 4.82 · 4.82±0.21(Predicted)
- Specific Gravity
- 0.916 · 0.916
- 색상
- 무색~연황색
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 과일 치즈 기름진 지방 라드
- 냄새 유형
- 치즈맛이 나는
- 생물학적 소스
- synthetic
- JECFA Number
- 265 · 265
- BRN
- 1721227 · 1721227
- 주요 응용
- 향료 및 향
- InChI
- 1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
- InChIKey
- CVKMFSAVYPAZTQ-UHFFFAOYSA-N
- SMILES
- CCCCC(C)C(O)=O
- LogP
- 2.19 · 2.19
- NIST
- 2 · Hexanoic acid, 2-methyl-(4536-23-6)
- EPA
- 2 · Hexanoic acid, 2-methyl- (4536-23-6)
화학적 성질
2-Methylhexanoic acid is a clear colorless to slightly yellow liquid with has a fruity odor.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.3% (5 of 1924) of reports.
Danger
H315 (91%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1924 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, 2-methyl-
2-Methylhexanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (91%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO8400600
- ridadr
- UN 3265 8/PG 2
- HS 번호
- 29159080
- risk_code
- 34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-24224
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHexanoic acid, 2-methyl-: ACTIVE
응용 분야
개요2-methylhexanoic acid is a medium-chain fatty acid with an aliphatic tail that contains between 4 and 12 carbon atoms. It naturally occurs in Bothriochloa bladhii. 2-methylhexanoic acid has a unique profile with a great combination of cheese and fruit characteristics which work perfectly in either savory or sweet applications.
출처Reported found in baked potato, grape brandy and Virginia tobacco, parmesan cheese, raw and cooked mutton, roasted lamb, cognac and black tea.
일반 설명2-methylhexanoic acid has been identified as one of the volatile flavor compounds in the peel and pulp of doum fruit.
제조 방법
By catalytic hydrogenation of hexadien-2-carboxylic acid.
상·하류 제품 정보
상류 원료
하류 제품
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