3-Octen-2-one
기본 정보
- CAS
1669-44-9- 표준 SMILES
CCCC/C=C/C(C)=O- InChIKey
ZCFOBLITZWHNNC-VOTSOKGWSA-N- 분자식
- C8H14O
- 평균 분자량
- 126.2 g/mol
- 단동위원소 질량
- 126.10446507
개요
3-Octen-2-one is an olefinic compound. It is functionally related to an acrylic acid.
이름 및 식별자
- 우선 이름
- 3-Octen-2-one
- IUPAC
- (E)-oct-3-en-2-one
- 영어명
- (E)-Oct-3-en-2-one
- 분자식
- C8H14O
- 분자량
- 126.2
이름 및 동의어
3-OCTEN-2-ONE(E)-Oct-3-en-2-one1669-44-9FEMA No. 3416oct-3-en-2-oneM26AH283XVDTXSID1061867Methyl hexenyl ketoneRefChem:504565DTXCID2035356216-793-318402-82-9
이름 더 보기
FEMA 3416(E)-1-Hexenylmethyl ketoneTRANS TRANS - 2 4-UNDECADIENAL 90+%trans-3-Octen-2-one >=98%, stabilized, FG
trans-3-Octen-2-one(3E)-3-Octen-2-one(E)-3-Octen-2-one(3E)-oct-3-en-2-one3-Octen-2-one, (E)-3E-octen-2-oneMFCD000155653-Octen-2-one, (3E)-
데이터베이스 식별자
- CAS
1669-44-9、18402-82-9- PubChem CID
- 5363229
- ChEMBL
CHEMBL4062155- ChEBI
CHEBI:89712- UNII
- M26AH283XV
- EC Number
- 216-793-3、966-077-6
- Nikkaji
- J126.518K、J99.957A
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 103
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
FragrancesFragrance Ingredient (3-Octen-2-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.834-0.839
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water ; soluble in oil
Miscible at room temperature (in ethanol)
Boiling Point
100.00 °C. @ 18.00 mm Hg
75-79 °C (20 mm Hg)
Refractive Index1.445-1.449
Physical Description
Colorless liquid with a pleasant odor; [Alfa Aesar MSDS]
Colourless liquid; earthy, fruity blueberry note
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 6.8% (11 of 161) of reports.
Warning
H226 (93.2%): 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 161 reports by companies from 3 notifications to the ECHA C&L Inventory.
Warning
유해성 정보
Regulatory Information
Chemical: 3-Octen-2-one
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Octen-2-one: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS] See Mesityl oxide and 6-Methylhept-5-en-2-one.
Hazard Classes and Categories
Flam. Liq. 3 (93.2%)
Flam. Liq. 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 1224 3/PG 3
- risk_code
- 10
- safety_code
- 16
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as flavoring agent or adjuvant; [FDA]
IFRA Fragrance Standards
3-Octen-2-one
3-Octen-2-one; Oct-3-en-2-one; Methyl hexenyl ketone; 1-Hexenyl methyl ketone
IFRA_STD_234.pdf
51
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Octen-2-one: ACTIVE
Restriction Limits in the Finished Product (%)
0.0085 [Products applied to the lips]
0.0025 [Products applied to the axillae]
0.051 [Products applied to the face/body using fingertips]
0.047 [Products related to fine fragrances]
0.012 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.012 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
관련 반응
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