Desoxyanisoin

HCID 67120

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Basic information

CAS: 120-44-5
Standard SMILES: COc1ccc(CC(=O)c2ccc(OC)cc2)cc1
InChIKey: SICBLYCPRWNHHP-UHFFFAOYSA-N
Molecular formula: C16H16O3
Average molar mass: 256.3 g/mol
Monoisotopic mass: 256.10994437

Overview

1,2-Bis(4-methoxyphenyl)ethanone has been reported in Myroxylon peruiferum with data available.

Names & identifiers

Preferred name: Desoxyanisoin
IUPAC: 1,2-bis(4-methoxyphenyl)ethanone
English name: DESOXYANISOIN
Molecular formula: C16H16O3
Molecular weight: 256.3

Names & synonyms

Desoxyanisoin1,2-Bis(4-methoxyphenyl)ethanoneDeoxyanisoin4,4'-DimethoxydeoxybenzoinDeoxy-p-anisoinDeoxy-4-anisoinT89TFW8HSVNSC-26660AI3-25259NSC-8793EINECS 204-396-81,2-Di-p-anisylethanone

Show more names

Desoxy-p-anisoinDesoxyanisoin,98%Desoxyanisoin 98%4,4'-Dimethoxydesoxybenzoin

p-Methoxybenzyl p-methoxyphenyl ketone4-Methoxybenzyl 4-methoxyphenyl ketoneDTXSID60744691,2-Bis(p-methoxyphenyl)ethanoneAcetophenone, 4'-methoxy-2-(p-methoxyphenyl)-NSC 8793NSC 266604-Methoxybenzyl 4'-methoxyphenyl ketone

Database identifiers

CAS: 120-44-5
PubChem CID: 67120
DTXSID: DTXSID6074469
ChEMBL: CHEMBL13385
UNII: T89TFW8HSV
EC Number: 204-396-8
Nikkaji: J236.424G

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 274

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical diffusion

Physicochemical properties

Melting point: 110 · 110-112 °C (lit.)
Boiling point: 339.54 °C · 339.54°C (rough estimate)
Density: 1.115 · 1.115
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
Water Solubility: Sparingly soluble in water.
BRN: 1536594 · 1536594
InChI: InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3
InChIKey: SICBLYCPRWNHHP-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(OC)C=C1)CC1=CC=C(OC)C=C1
CAS DataBase Reference: 120 · 120-44-5(CAS DataBase Reference)
FDA UNII: 89 TFW8HSV · T89TFW8HSV
EPA Substance Registry System: Desoxyanisoin (120-44-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Storage Class: 13 · 13 - Non Combustible Solids