(+) -Apoverbenone

CAT: 1596-AR-V06526-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V06526-06Size:250 Units

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CAS Number

35408-03-8

Synonyms

(1R,5R) -6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

Molecular Formula

C9H12O

Molecular Weight

136.19

API Name

Verbenone

Chemical Information

(1R,5R)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

CAS Number	35408-03-8
PubChem CID	10942489
IUPAC Name	(1R,5R)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
Molecular Formula	C9H12O
Molecular Weight	136.19
XLogP	1.7
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	213

SMILES

CC1([C@@H]2C[C@H]1C(=O)C=C2)C

InChI

InChI=1S/C9H12O/c1-9(2)6-3-4-8(10)7(9)5-6/h3-4,6-7H,5H2,1-2H3/t6-,7-/m0/s1

InChIKey

NNPXUZFTLBPVNP-BQBZGAKWSA-N

Chemical Structure

2D Structure

CAS: 35408-03-8

CID: 10942489

Formula: C9H12O

MW: 136.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	136.19
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	136.088815002
Monoisotopic Mass	136.088815002
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	213
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes