α-Cetone

CAT: 1299-RG-E140214-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-E140214-03Size:50 mg

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CAS Number

127-51-5

Synonyms

3-methyl-4- (2,6,6-trimethylcyclohex-2-en-1-yl) but-3-en-2-one

Molecular Formula

C14H22O

Molecular Weight

206.33

Product Name Synonym

3-methyl-4- (2,6,6-trimethylcyclohex-2-en-1-yl) but-3-en-2-one

Chemical Information

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is a sesquiterpenoid.

CAS Number	127-51-5
PubChem CID	5372174
IUPAC Name	(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Molecular Formula	C14H22O
Molecular Weight	206.32
XLogP	3.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	318

SMILES

CC1=CCCC(C1/C=C(\C)/C(=O)C)(C)C

InChI

InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

InChIKey

JRJBVWJSTHECJK-PKNBQFBNSA-N

Chemical Structure

2D Structure

CAS: 127-51-5

CID: 5372174

Formula: C14H22O

MW: 206.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	206.32
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	206.167065321
Monoisotopic Mass	206.167065321
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	318
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes