Tabanone

CAT: 0926-FT167655-02Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-FT167655-02Size:0.5 g

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CAS Number

13215-88-8

MDL Number

MFCD09751414

Smiles

C/C=C/C=C\1/C (=CC (=O) CC1 (C) C) C

Molecular Formula

C13H18O

Molecular Weight

190.28 g/mol

Controlled

Chemical Information

2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-

2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl- has been reported in Nicotiana tabacum with data available.

CAS Number	13215-88-8
PubChem CID	107631
IUPAC Name	4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one
Molecular Formula	C13H18O
Molecular Weight	190.28
XLogP	2.6
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	327

SMILES

CC=CC=C1C(=CC(=O)CC1(C)C)C

InChI

InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3

InChIKey

CBQXHTWJSZXYSK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13215-88-8

CID: 107631

Formula: C13H18O

MW: 190.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	190.28
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	190.135765193
Monoisotopic Mass	190.135765193
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	327
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-474277A	Tabanone
AR-M01257-01	Megastigmatrienone (Tabanone)