1-(3-Methoxyphenyl)acetone

HCID 76410

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Basic information

CAS: 3027-13-2
Standard SMILES: COc1cccc(CC(C)=O)c1
InChIKey: RMMRRRLPDBJBQL-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: 1-(3-Methoxyphenyl)acetone
IUPAC: 1-(3-methoxyphenyl)propan-2-one
English name: 3-Methoxyphenylacetone
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

3027-13-21-(3-Methoxyphenyl)acetoneEINECS 221-191-9DTXSID00184359RefChem:423962DTXCID60106850221-191-93-Methoxyphenylacetone1-(3-methoxyphenyl)propan-2-one2-Propanone, 1-(3-methoxyphenyl)-3-Methoxyphenyl acetoneMFCD00008771

Show more names

1-methoxy-1-phenyl-2-propanonemeta-anisyl methyl ketone3-Methoxyphenylacetone-97%3-methoxyphenylpropan-2-oneMethyl(3-methoxybenzyl) ketone

1-(3-METHOXYPHENYL)-2-PROPANONEm-Methoxyphenyl acetone1-(3-methoxy-phenyl)-propan-2-onem-methoxyphenylacetone(3-methoxyphenyl)acetone3-Methoxybenzyl methyl ketone3-Methoxyphenylacetone, 97%SCHEMBL269177

Database identifiers

CAS: 3027-13-2
PubChem CID: 76410
DTXSID: DTXSID00184359
EC Number: 221-191-9
Nikkaji: J205.333K

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 154

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 258 °C · 258 °C
Boiling point: 258 · 258-260 °C (lit.)
Density: 1.911 g/mL · 1.911 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5252(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Miscible with dimethyl sulfoxide.
form: Oil
color: Pale Yellow
BRN: 2044357 · 2044357
InChI: InChI=1S/C10H12O2/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3
InChIKey: RMMRRRLPDBJBQL-UHFFFAOYSA-N
SMILES: C(C1=CC=CC(OC)=C1)C(=O)C
LogP: 1.35 · 1.350 (est)
CAS DataBase Reference: 3027 · 3027-13-2(CAS DataBase Reference)
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: Eyeshields, Gloves
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Methoxyphenylacetone is employed in the preparation of optically active cyanohydrins. It is also used in the synthesis of central nervous system (CNS) active compounds. Further, it plays an important role in the preparation of 4-amino-3-methoxypropiophenone.

Uses3-Methoxyphenylacetone is a substituted phenylacetone used in the preparation of optically active cyanohydrins. 3-Methoxyphenylacetone is also used in the preparation of CNS active compounds.