기본 정보
- 표준 SMILES
CC(=O)C1CCCCC1- InChIKey
RIFKADJTWUGDOV-UHFFFAOYSA-N- 분자식
- C8H14O
- 평균 분자량
- 126.2 g/mol
- 단동위원소 질량
- 126.10446507
개요
1-cyclohexylethanone is a methyl ketone that is cyclohexane substituted by an acetyl group at position 1.
이름 및 식별자
- 우선 이름
- Cyclohexyl methyl ketone
- IUPAC
- 1-cyclohexylethanone
- 영어명
- 1-Cyclohexylethan-1-one
- 분자식
- C8H14O
- 분자량
- 126.2
이름 및 동의어
1-Cyclohexylethan-1-oneCyclohexyl methyl ketoneAcetylcyclohexaneEthanone, 1-cyclohexyl-Methyl cyclohexyl ketone1-AcetylcyclohexaneCyclohexylethanoneCyclohexane, acetyl-Ketone, cyclohexyl methylAcetophenone, hexahydro-HexahydroacetophenoneNSC 16249
이름 더 보기
1-Cyclohexylethanone1-cyclohexyl-ethanoneCyclohexylmethylketonMETHYLCYCLOHEXYL KETONE
EINECS 212-517-0UNII-U53404H6B8NSC-16249U53404H6B8c-C6H11COCH3DTXSID40231674RefChem:129688Ethanone, 1-cyclohexyl-(9CI)
데이터베이스 식별자
- CAS
823-76-7- PubChem CID
- 13207
- DTXSID
DTXSID40231674- ChEMBL
CHEMBL5272368- ChEBI
CHEBI:195514- UNII
- U53404H6B8
- EC Number
- 212-517-0
- Nikkaji
- J79.973D
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 101
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
물리화학적 성질
- 녹는점
- -34 °C · -34°C
- 끓는 점
- 181 · 181-183°C
- 밀도
- 0 · 0,917 g/cm3
- 굴절률
- 1.452 · 1.4520
- 인화점
- 57 °C · 57°C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 에 용해됨클로로포름, 아세트산에틸 (약간 용해됨)
- 물리적 상태
- 액체
- Specific Gravity
- 0.92 · 0.92
- 색상
- 무색
- 수용성
- 물에 섞이거나 혼합하기 어렵지 않습니다.
- BRN
- 507229 · 507229
- Henry's Law Constant
- 2.9 · 2.9×10-1 mol/(m3Pa) at 25℃, Bagno et al. (1991)
- InChIKey
- RIFKADJTWUGDOV-UHFFFAOYSA-N
- SMILES
- O=C(C1CCCCC1)C
- LogP
- 1.93 · 1.930 (est)
- NIST
- 6 H11COCH3 · c-C6H11COCH3(823-76-7)
화학적 성질
Colorless liquid, soluble in alcohol, essential oils and perfume materials. Peculiar camphoraceous-sweet odor with a certain amount of floral tones. Although this chemical would primarily lend itself to perfume compositions in the Pine, Wood, Herbaceous and other non-floral types, it has a similarity to the harsh-floral types such as Hyacinth, etc. and its sweetness is sometimes classified as “musky”.
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information1-Cyclohexylethan-1-one: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- WGK 1
- rtecs
- KM5638850
- ridadr
- 1993
- HS 번호
- 29142990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- 포장분류
- III
- 위험 등급
- 3.2
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도It can be used to produce acetoxycyclohexane. It is also used as a pharmaceutical intermediate.
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