2-벤질사이클로헥사논

2-Benzylcyclohexan-1-one

HCID 98945CAS 946-33-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCCCC1Cc1ccccc1
InChIKey: CUYLPYBYCYQGCE-UHFFFAOYSA-N
분자식: C13H16O
평균 분자량: 188.26 g/mol
단동위원소 질량: 188.12011513

이름 및 식별자

우선 이름: 2-Benzylcyclohexan-1-one
IUPAC: 2-benzylcyclohexan-1-one
현지명: 2-벤질사이클로헥사논
영어명: 2-BENZYLCYCLOHEXANONE
분자식: C13H16O
분자량: 188.27

이름 및 동의어

2-Benzylcyclohexanone946-33-82-Benzylcyclohexan-1-oneNSC 149930EINECS 213-420-6DTXSID501314740RefChem:465685DTXCID10835264213-420-6Cyclohexanone, 2-(phenylmethyl)-MFCD00051455NSC149930

이름 더 보기

2-벤질사이클로헥사논1,8-dimethylpicene2-Benzylcyclohexanone 98%2-Benzylcyclohexane-1-one2-Benzylcyclohexanone,97%2-Benzylcyclohexan-1-one98%2-Benzylcyclohexan-1-one 98%

2-benzyl cyclohexanone2-benzyl-cyclohexan-1-oneSCHEMBL45952-(phenylmethyl)cyclohexanone2-Benzylcyclohexanone, >=97%SCHEMBL28381223(2RS)-2-phenylmethylcyclohexanoneAKOS005207035

데이터베이스 식별자

CAS: 946-33-8
PubChem CID: 98945
DTXSID: DTXSID501314740
EC Number: 213-420-6
Nikkaji: J298.550K

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 28 · 28-30°C
끓는 점: 103 · 103-105 °C/0.2 mmHg (lit.)
밀도: 1.024 g/mL · 1.024 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.536(lit.)
인화점: 230 °F · >230 °F
BRN: 2046670 · 2046670
InChI: 1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKey: CUYLPYBYCYQGCE-UHFFFAOYSA-N
SMILES: O=C1CCCCC1Cc2ccccc2

안전 및 규제

GHS 분류

GHS Classification · 4건

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2914390090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도2-Benzylcyclohexanone may be used in the preparation of ethyl 1-hydroxy-2-benzylcyclohexylacetate.

일반 설명2-Benzylcyclohexanone is a 2-substituted cyclohexanone derivative that can be prepared by the catalytic hydrogenation of 2-benzalcyclohexanone.