3-Phenylcyclohexanone

HCID 273661

Notes Reactions

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Basic information

CAS: 20795-53-3
Standard SMILES: O=C1CCCC(c2ccccc2)C1
InChIKey: CJAUDSQXFVZPTO-UHFFFAOYSA-N
Molecular formula: C12H14O
Average molar mass: 174.24 g/mol
Monoisotopic mass: 174.10446507

Names & identifiers

Preferred name: 3-Phenylcyclohexanone
IUPAC: 3-phenylcyclohexan-1-one
English name: 3-Phenyl-cyclohexanone
Molecular formula: C12H14O
Molecular weight: 174.24

Names & synonyms

3-Phenylcyclohexanone3-phenylcyclohexan-1-oneDTXSID70297900RefChem:504944DTXCID40249037832-830-120795-53-33-Phenyl-cyclohexanoneCyclohexanone, 3-phenyl-MFCD00209998(S)-3-PHENYL-CYCLOHEXANONE3-Phenylcyclohexanone; (+/-)-3-Phenylcyclohexanone; NSC 119037;

Show more names

3-Phenyl-cyclohexanone - [P70908]

CJ-12406NSC1190373-phenyl cyclohexanone3-Phenylcyclohexanone #3-phenyl-cyclohexan-1-oneSCHEMBL714528SCHEMBL28000269AKOS006272468

Database identifiers

CAS: 20795-53-3
PubChem CID: 273661
DTXSID: DTXSID70297900
EC Number: 832-830-1
Nikkaji: J83.030E

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 180

Physicochemical properties

Melting point: 64 °C · 64 °C
Boiling point: 287 · 287-288 °C(Press: 736 Torr)
Density: 1.042 · 1.042±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Oil
color: Pale Yellow to Yellow
InChI: InChI=1S/C12H14O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKey: CJAUDSQXFVZPTO-UHFFFAOYSA-N
SMILES: C1(=O)CCCC(C2=CC=CC=C2)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P302+P352-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2914390090 · 2914390090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2914390090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319
Precautionary statements: P261-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Phenylcyclohexanone is used in preparation of cyclic Ketone derivatives via ring expansion reaction of beta-selenyl cyclic Ketone derivatives.