1-Phenyl-2-buten-1-one

HCID 71090CAS 495-41-0

Substructure search Find similar structures

Basic information

Standard SMILES: CC=CC(=O)c1ccccc1
InChIKey: FUJZJBCWPIOHHN-UHFFFAOYSA-N
Molecular formula: C10H10O
Average molar mass: 146.19 g/mol
Monoisotopic mass: 146.07316494

Names & identifiers

Preferred name: 1-Phenyl-2-buten-1-one
IUPAC: 1-phenylbut-2-en-1-one
English name: 1-Phenyl-2-buten-1-one
Molecular formula: C10H10O
Molecular weight: 146.19

Names & synonyms

1-phenylbut-2-en-1-one1-Phenyl-2-buten-1-onePhenyl-1-propenyl-ketoneSCHEMBL314324SCHEMBL766390SCHEMBL766391SCHEMBL1648914SCHEMBL2089423SCHEMBL11443847SCHEMBL11443848SCHEMBL19579508DTXSID10870559

Show more names

Crotonophenone2-Butenoylbenzene1-Phenyl-2-buten-1-onPHENYL PROPENYL KETONE1-PHENYL-BUT-2-EN-1-ONE1-Propenylphenyl ketonePhenylpropenylketone80+%PHENYL 1-PROPENYL KETONE2-Buten-1-one, 1-phenyl-

FUJZJBCWPIOHHN-UHFFFAOYSA-NAKOS030229051DB-011878DB-069268NS00042508

Database identifiers

CAS: 495-41-0
PubChem CID: 71090
DTXSID: DTXSID10870559
EC Number: 207-800-0

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 152

Physicochemical properties

Melting point: 20.5 °C · 20.5°C
Boiling point: 122 °C · 122 °C / 12mmHg
Density: 1 · 1,03 g/cm3
refractive index: 1.56 · 1.5600-1.5640
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: clear liquid
color: White to Yellow to Green
InChI: InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3
InChIKey: FUJZJBCWPIOHHN-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)C=CC
CAS DataBase Reference: 495 · 495-41-0
FDA UNII: 8003 HHM9W · S8003HHM9W
EPA Substance Registry System: Crotonophenone (495-41-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
TSCA: TSCA listed
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.