기본 정보
- 표준 SMILES
CC1=CC(C)C(C=O)CC1- InChIKey
MZZRKEIUNOYYDF-UHFFFAOYSA-N- 분자식
- C9H14O
- 평균 분자량
- 138.21 g/mol
- 단동위원소 질량
- 138.10446507
개요
See also: Vertocitral (annotation moved to).
이름 및 식별자
- 우선 이름
- 2,4-Dimethyl-3-cyclohexene carboxaldehyde
- IUPAC
- 2,4-dimethylcyclohex-3-ene-1-carbaldehyde
- 현지명
- 2,4-다이메틸-3-사이클로헥신카복스알데하이드
- 영어명
- 2,4-Dimethyl-3-cyclohexenecarboxaldehyde
- 분자식
- C9H14O
- 분자량
- 138.21
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
68039-49-6、68737-61-1- PubChem CID
- 93375
- DTXSID
DTXSID5044574- ChEMBL
CHEMBL3185383- UNII
- 452GFV2AFS
- EC Number
- 268-264-1
- Nikkaji
- J24.534H
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 158
실험 및 물리화학적 성질
Fragrances
Fragrance Ingredient (2,4-Dimethyl-3-cyclohexen-1-carboxaldehyde) -> IFRA transparency List
Fragrance Ingredient (Dimethylcyclohex-3-ene-1-carbaldehyde (isomer mixture)) -> IFRA transparency List
물리화학적 성질
- 녹는점
- 85 · 85-90 °C
- 끓는 점
- 196 °C · 196 °C(lit.)
- 밀도
- 0.933 g/mL · 0.933 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.473(lit.)
- 인화점
- 151 °F · 151 °F
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 녹색 알데하이드 잎이 많은 피질 신랄한 꽃무늬 껍질이 있는
- 냄새 유형
- 녹색
- 화장품 원료 기능
- 토닉향수향기
- LogP
- 2.67 · 2.67
- EPA
- 3 · 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- (68039-49-6)
화학적 성질
2,4-DIMETHYL-3-CYCLOHEXENECARBOXALDEHYDE is prepared as a mixture of its cis- and trans-isomers by a Diels–Alder reaction of 2-methyl-1,3-pentadiene and acrolein. It is a liquid with a strongly green, slightly herbaceous, citrus note. It is used for perfuming cosmetic preparations as well as household products.
안전 및 규제
GHS 분류
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.2% (4 of 2481) of reports.
Warning
H315 (99.8%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
Chemical: 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-
Chemical: 3-Cyclohexene-1-carboxaldehyde, 2,4(or 3,5)-dimethyl-
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Dimethylcyclohex-3-ene-1-carbaldehyde: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Irrit. 2 (99.8%)
Skin Sens. 1B
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- NA 1993 / PGIII
- HS 번호
- 2912.29.6090
- 기존화학 물질
- KE-05-0536
화학 및 산업
용도 및 제조
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Cosmetics -> Tonic
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-: ACTIVE
3-Cyclohexene-1-carboxaldehyde, 2,4(or 3,5)-dimethyl-: ACTIVE
응용 분야
용도2,4-Dimethyl-3-cyclohexenecarboxaldehyde is used in method for improving performance of fragrance or its mixture.
상·하류 제품 정보
상류 원료
공급사50 곳
관련 반응
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