1-Phenylhexan-3-one

CAT: 0127-OR74560-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR74560-01Size:5 g

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CAS Number

29898-25-7

MDL Number

MFCD00027144

Purity

98%

Smiles

CCCC(=O)CCC1=CC=CC=C1

Chemical Information

1-Phenylhexan-3-one

CAS Number	29898-25-7
PubChem CID	122502
IUPAC Name	1-phenylhexan-3-one
Molecular Formula	C12H16O
Molecular Weight	176.25
XLogP	2.7
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Heavy Atom Count	13
Formal Charge	0
Complexity	145

SMILES

CCCC(=O)CCC1=CC=CC=C1

InChI

InChI=1S/C12H16O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

InChIKey

CWWWHACKSNBBMU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 29898-25-7

CID: 122502

Formula: C12H16O

MW: 176.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.25
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	176.120115130
Monoisotopic Mass	176.120115130
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	145
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

Catalog	Name
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OR1038439	2- (3,4-dimethoxybenzyl) -7- ((2S,3S) -2-hydroxy-6-phenylhexan-3-yl) -5-methylimidazo[1,5-f][1,2,4]triazin-4 (3H) -one
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Catalog	Name
FAA39165-01	1-Phenylhexan-3-amine
59774-06-0	2-bromo-1-phenylhexan-1-one
ABA55217-01	5-Methyl-1-phenylhexan-1-one
TAA41062-01	2- (Ethylamino) -1-phenylhexan-1-one, hydrochloride
SDA77983-01	1-Phenylhexan-1-amine
PAA17189-01	6-Phenylhexan-2-one
TRC-C417720-25MG	6-(4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl)-2-(2-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)ethyl)-3-(4-fluorophenyl)-3-hydroxy-1-phenylhexan-1-one
BAA19233-01	3,3-Dimethylcyclobutan-1-one
NBA42558	3,3-Dimethoxycyclobutan-1-one
QIA95765-01	3,3-Diethylcyclobutan-1-one