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18309-32-5

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Basic Information
CAS No.: 18309-32-5
Name: VERBENONE
Article Data: 61
Molecular Structure:
Molecular Structure of 18309-32-5 (VERBENONE)
Formula: C10H14 O
Molecular Weight: 150.221
Synonyms: 2-Pinen-4-one,(1R,5R)-(+)- (8CI); Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1R)-;(+)-Verbenone; (+)-a-Verbenone; (1R)-(+)-Verbenone; (1R,5R)-Verbenone; (R)-(+)-Verbenone;(R)-(+)-a-Verbenone; NSC 36846; Verbenone;Verbenone, (+)-; Verbinone; d-Verbenone
Density: 0.992g/cm3
Melting Point: 6.5°
Boiling Point: 227.5°Cat760mmHg
Flash Point: 85°C
Safety: Poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 17.07000
LogP: 2.17770
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Chemistry

Molecule structure of d-Verbenone (CAS NO.18309-32-5) :

IUPAC Name: 2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one 
Molecular Weight: 150.21756 g/mol
Molecular Formula: C10H14O 
Density: 0.992 g/cm3 
Boiling Point: 227.5 °C at 760 mmHg
Flash Point: 85 °C
Index of Refraction: 1.494
Molar Refractivity: 44.09 cm3
Molar Volume: 151.4 cm3
Polarizability: 17.48*10-24 cm3
Surface Tension: 29.4 dyne/cm 
Enthalpy of Vaporization: 46.41 kJ/mol
Vapour Pressure: 0.0773 mmHg at 25 °C 
XLogP3-AA: 1.6
H-Bond Acceptor: 1
Tautomer Count: 5
Exact Mass: 150.104465
MonoIsotopic Mass: 150.104465
Topological Polar Surface Area: 17.1
Heavy Atom Count: 11 
Complexity: 248
Canonical SMILES: CC1=CC(=O)C2CC1C2(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
InChIKey: DCSCXTJOXBUFGB-UHFFFAOYSA-N
EINECS of d-Verbenone (CAS NO.18309-32-5) : 242-195-7

Toxicity Data With Reference

1.    

ipr-mus LDLo:250 mg/kg

     CBCCT*    “Summary Tables of Biological Tests“ National Research Council Chemical-Biological Coordination Center. 7 (1955),794.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 d-Verbenone (CAS NO.18309-32-5) is also called 1R-cis)-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-one ; (R)-(+)-Verbenone ; 4,6,6-Trimethyl-(1R)-bicyclohept-3-en-2-one ; 4-07-00-00327 (Beilstein Handbook Reference) ; AI3-23082 ; BRN 2042766 ; Bicyclo(3.1.1)hept-3-en-2-one, 4,6,6-trimethyl-, (1R-cis)- ; NSC 36846 ; Verbenone ; Verbenone (VAN) ; Verbinone .