1-(4-Methoxyphenyl)butane-1,3-dione

HCID 77640CAS 4023-80-7

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(C(=O)CC(C)=O)cc1
InChIKey: PVCFQGTUBKQIMH-UHFFFAOYSA-N
Molecular formula: C11H12O3
Average molar mass: 192.21 g/mol
Monoisotopic mass: 192.07864424

Names & identifiers

Preferred name: 1-(4-Methoxyphenyl)butane-1,3-dione
IUPAC: 1-(4-methoxyphenyl)butane-1,3-dione
English name: 1-(4-METHOXYPHENYL)BUTANE-1,3-DIONE
Molecular formula: C11H12O3
Molecular weight: 192.21

Names & synonyms

1-(4-Methoxyphenyl)butane-1,3-dioneEINECS 223-689-1DTXSID80193222NSC 60871RefChem:425781DTXCID90115713223-689-14023-80-71-(4-Methoxyphenyl)-1,3-butanedione1,3-Butanedione, 1-(4-methoxyphenyl)-MFCD004631384-Methoxybenzoylacetone

Show more names

Trifluralin Impurity 5 (Profluralin)1- (p-methoxyphenyl) -1,3-butanedione1-(4-Methoxyphenyl)butane-1,3-dione - [M93420]JR-13970, 1-(4-Methoxyphenyl)butane-1,3-dione, 96%

NSC-608714-Methoxybenzoyl acetoneNSC608711-(4-methoxy-phenyl)-butane-1,3-dioneBWF78Q4EMVSCHEMBL1374066ALBB-014031SBB017372

Database identifiers

CAS: 4023-80-7
PubChem CID: 77640
DTXSID: DTXSID80193222
UNII: BWF78Q4EMV
EC Number: 223-689-1
Nikkaji: J217.835D

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 215

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 54 °C · 54 °C
Boiling point: 143 · 143-146 °C
Density: 1.097 · 1.097±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 9.18 · 9.18±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HazardClass: IRRITANT
HS Code: 2914500090 · 2914500090

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)

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

Safety data

hs_code: 2914500090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362