기본 정보
- CAS
106-70-7- 표준 SMILES
CCCCCC(=O)OC- InChIKey
NUKZAGXMHTUAFE-UHFFFAOYSA-N- 분자식
- C7H14O2
- 평균 분자량
- 130.18 g/mol
- 단동위원소 질량
- 130.09937969
개요
Methyl caproate is a clear colorless liquid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Methyl hexanoate
- IUPAC
- methyl hexanoate
- 현지명
- 카프로익산메틸에스테르
- 영어명
- Methyl hexanoate
- 분자식
- C7H14O2
- 분자량
- 130.18
이름 및 동의어
METHYL HEXANOATEMethyl caproate106-70-7Hexanoic Acid Methyl EsterHexanoic acid, methyl esterMethyl hexoateMethyl n-hexanoateMethyl capronateMethyl hexylateCaproic acid methyl esterFEMA No. 2708formyl hexanoate
이름 더 보기
메틸헥산오에이트메틸헥산산염카프로익산메틸에스테르메틸헥산산염메틸카프로에이트메틸 헥산오에이트METHYL AMYL ACETATEFEMA 2708HEXANOIC METHYLMethyl hexanoate (Methyl caproate)methylhexylate
246364VPJSNSC-5023DTXSID0047616CHEBI:77322RefChem:157891DTXCID8027616203-425-1Methyl n-hexoate
데이터베이스 식별자
- CAS
106-70-7- PubChem CID
- 7824
- DTXSID
DTXSID0047616- ChEBI
CHEBI:77322- UNII
- 246364VPJS
- EC Number
- 203-425-1
- Nikkaji
- J43.566J
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 79
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
CosmeticsEmollient; Skin conditioning
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl hexanoate) -> IFRA transparency List
LogP2.42
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.8846 at 68 °F (NTP, 1992) - Less dense than water; will float
0.880-0.889
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
1.33 mg/mL at 20 °C
Insoluble in water; soluble in propylene glycol and vegetable oils
Soluble (in ethanol)
Flash Point
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 < 0.1% (1 of 1891) of reports.
Warning
H226 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1891 reports by companies from 8 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, methyl ester
REACH registered substance: Methyl hexanoate (EC: 203-425-1)
Methyl hexanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, methyl ester: Human health tier I assessment
DOT LabelCombustible Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This compound causes burns and may cause irritation.
Hazards SummaryMay cause irritation and burns; [NTP] May cause irritation; [Alfa Aesar MSDS]
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
METHYL CAPROATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. This compound reacts with strong oxidizing agents and strong bases. (NTP, 1992)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as flavoring agent or adjuvant; [FDA] Used as an intermediate for caproic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, and flavorings; [NTP]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Emollient; Skin conditioning
General Manufacturing InformationHexanoic acid, methyl ester: ACTIVE
응용 분야
출처Reported found in pineapple, apple, apricot, orange juice, black currants, guava, grapes, melon, papaya, pineapple, raspberry, blackberry, strawberry, potato, tomato, pepper, rye bread, cheeses, butter, milk, beef mutton, hop oil, beer, grape wine, cider, coffee, tea, honey, cloudberry, durian (Durio zibethinus), olive, passion fruit, plumcot, mushroom, starfruit, mango, wood apple, licorice, soursop, cashew apple, wort, cherimoya, kiwifruit, babaco fruit (Carica pentagona Heilborn), Bourbon vanilla, mountain papaya, oyster, custard apple, nectarine, naranjilla, lamb’s lettuce, loganberry, cape gooseberry, spineless monkey orange, Chinese quince and pawpaw.
용도Intermediate for caproic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, flavoring.
일반 설명Clear colorless liquid.
제조 방법
By reacting methyl alcohol with hexanoic acid at 130 to 140°C in the presence of concentrated H2SO4 and distilling the ester from the reaction mixture
관련 반응
15건
화합물 노트
불러오는 중…