Vanillyl Methyl Ketone

CAT: 0572-TRC-V097625-1GSize: 1 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-V097625-1GSize:1 g

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CAS Number

2503-46-0

Synonyms

1-(4-Hydroxy-3-methoxyphenyl)-2-propanone; (4-Hydroxy-3-methoxyphenyl)acetone; 1-(4-Hydroxy-3-methoxyphenyl)-2-propanone; 2-Propiovanillone; Guaiacylacetone; Methyl Vanillyl Ketone; NSC 16690;

Hazard Statement

Causes skin irritation.

Smiles

COc1cc(CC(=O)C)ccc1O

Molecular Formula

C10H12O3

Molecular Weight

180.2

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Guaiacylacetone

structure given in first source; a smoke flavor compound

CAS Number	2503-46-0
PubChem CID	17262
IUPAC Name	1-(4-hydroxy-3-methoxyphenyl)propan-2-one
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	0.5
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	179

SMILES

CC(=O)CC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3

InChIKey

LFVCJQWZGDLHSD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2503-46-0

CID: 17262

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	180.078644241
Monoisotopic Mass	180.078644241
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	179
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
022741	Vanillyl Methyl Ketone
022742	Vanillyl Methyl Ketone-d5
3123605	Methyl isobutyl ketone (Isobutyl methyl ketone)
3123590	Methyl ethyl ketone (2-Butanone) (Ethyl methyl ketone)
3122325	Ethyl methyl ketone (2-Butanone) (Methyl ethyl ketone)
T68295-01	Montelukast methyl ketone
HY-W013401-01	Methyl Cedryl Ketone
284856-01	Methyl Nonafluorobutyl Ketone
558457	Cyclopropyl methyl ketone
PC1008590	Methyl Pentadecafluoroheptyl Ketone

Vanillyl Methyl Ketone

Chemical Information

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