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Verbenone

CAT: 0926-FV167146-02Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-FV167146-02Size:0.1 g
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CAS Number
18309-32-5
MDL Number
MFCD00064898
Smiles
CC1=CC (=O) [C@@H]2C[C@H]1C2 (C) C
Molecular Formula
C10H14O
Molecular Weight
150.22 g/mol
Controlled
No

Chemical Information

Verbenone, (A+-)-

(R)-(+)-verbenone is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has a role as a plant metabolite. It is a terpenoid and a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one. It is an enantiomer of a (S)-(-)-verbenone.

CAS Number18309-32-5
PubChem CID65724
IUPAC Name(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
Molecular FormulaC10H14O
Molecular Weight150.22
XLogP1.6
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity248
SMILES
CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C
InChI
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
InChIKey
DCSCXTJOXBUFGB-SFYZADRCSA-N
Chemical Structure
2D Structure
2D structure of Verbenone, (A+-)-
CAS: 18309-32-5
CID: 65724
Formula: C10H14O
MW: 150.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight150.22
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass150.104465066
Monoisotopic Mass150.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity248
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
FV164125Cis-Verbenol
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UAA89002-01(-) -Trans-verbenol
FV02258-01(S) -cis-Verbenol
FS176288-01(R) -cis-Verbenol

Alternative Products

CatalogName
TRC-V128010-100MG(-)-Verbenone
BUP18895Verbenone
S5680-01(-) -Verbenone
HY-N6661R-01Verbenone (Standard)
sc-506121(1S) - (−) -Verbenone
90028816(1S) - (‚àí) -Verbenone
291861-01(1S) - (-) - (-) -Verbenone
sc-254025(1S) - (-) -Verbenone
468639-01(-) -Verbenone discontinued. See 291861

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