3',5'-Dimethoxyvalerophenone

HCID 219388CAS 5333-29-9

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCC(=O)c1cc(OC)cc(OC)c1
InChIKey: XAOSSZOACCZAPC-UHFFFAOYSA-N
Molecular formula: C13H18O3
Average molar mass: 222.28 g/mol
Monoisotopic mass: 222.12559444

Names & identifiers

Preferred name: 3',5'-Dimethoxyvalerophenone
IUPAC: 1-(3,5-dimethoxyphenyl)pentan-1-one
English name: 1-(3,5-dimethoxyphenyl)pentan-1-one
Molecular formula: C13H18O3
Molecular weight: 222.28

Names & synonyms

1-(3,5-dimethoxyphenyl)-1-pentanone3',5'-DIMETHOXYVALEROPHENONERefChem:484560662-790-91-(3,5-dimethoxyphenyl)pentan-1-one5333-29-91-(3,5-Dimethoxy-phenyl)-pentan-1-oneMFCD00156681NSC619SCHEMBL1038708CHEMBL3298693DTXSID50277068

Show more names

1-Pentanone, 1-(3,5-dimethoxyphenyl)-

NSC 619NSC-619XAOSSZOACCZAPC-UHFFFAOYSA-NAKOS0175476993,5-DIMETHOXYPHENYL BUTYL KETONEH80381

Database identifiers

CAS: 5333-29-9
PubChem CID: 219388
DTXSID: DTXSID50277068
ChEMBL: CHEMBL3298693
EC Number: 662-790-9
Nikkaji: J1.780.677G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 203

Physicochemical properties

Melting point: 42 · 42-43 °C
Boiling point: 175 · 175-177 °C
Density: 1.017 · 1.017±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H317-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501