2-Benzylcyclohexan-1-one

HCID 98945

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Basic information

CAS: 946-33-8
Standard SMILES: O=C1CCCCC1Cc1ccccc1
InChIKey: CUYLPYBYCYQGCE-UHFFFAOYSA-N
Molecular formula: C13H16O
Average molar mass: 188.26 g/mol
Monoisotopic mass: 188.12011513

Names & identifiers

Preferred name: 2-Benzylcyclohexan-1-one
IUPAC: 2-benzylcyclohexan-1-one
English name: 2-BENZYLCYCLOHEXANONE
Molecular formula: C13H16O
Molecular weight: 188.27

Names & synonyms

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

Show more names

1,8-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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 28 · 28-30°C
Boiling point: 103 · 103-105 °C/0.2 mmHg (lit.)
Density: 1.024 g/mL · 1.024 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.536(lit.)
Flash point: 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
CAS DataBase Reference: 946 · 946-33-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2914390090 · 2914390090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 2914390090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Benzylcyclohexanone may be used in the preparation of ethyl 1-hydroxy-2-benzylcyclohexylacetate.

General Description2-Benzylcyclohexanone is a 2-substituted cyclohexanone derivative that can be prepared by the catalytic hydrogenation of 2-benzalcyclohexanone.