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18881-04-4

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Basic Information
CAS No.: 18881-04-4
Name: (S)-CIS-VERBENOL
Article Data: 77
Molecular Structure:
Molecular Structure of 18881-04-4 ((S)-CIS-VERBENOL)
Formula: C10H16 O
Molecular Weight: 152.236
Synonyms: Bicyclo[3.1.1]hept-3-en-2-ol,4,6,6-trimethyl-, [1S-(1a,2b,5a)]-; (-)-Verbenol; (-)-cis-Verbenol; (1S)-cis-Verbenol;(1S,4S,5S)-cis-Verbenol; (S)-cis-Verbenol; S-(-)-cis-Verbenol
EINECS: 242-645-2
Density: 1.002g/cm3
Melting Point: 62-65 °C(lit.)
Boiling Point: 214.9°Cat760mmHg
Flash Point: 84.5°C
Hazard Symbols:
Risk Codes: R36/37/38   
Safety:
Hazard Codes Xi
Risk Statements 36/37/38
Safety Statements 26-36
WGK Germany 3
F 8
PSA: 20.23000
LogP: 1.96950
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Chemistry

Molecule structure of (S)-cis-Verbenol (CAS NO.18881-04-4):

IUPAC Name: (1S,2R,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol
Molecular Weight: 152.23344 [g/mol]
Molecular Formula: C10H16O 
Index of Refraction: 1.511
Molar Refractivity: 45.55 cm3
Molar Volume: 151.8 cm3
Surface Tension: 32.4 dyne/cm
Density: 1.002 g/cm3
Flash Point: 84.5 °C
Enthalpy of Vaporization: 52.48 kJ/mol
Boiling Point: 214.9 °C at 760 mmHg
Vapour Pressure: 0.0332 mmHg at 25 °C
Melting Point: 62-65 °C(lit.)
XLogP3-AA: 1.6
H-Bond Donor: 1
H-Bond Acceptor: 1
Exact Mass: 152.120115
MonoIsotopic Mass: 152.120115
Topological Polar Surface Area: 20.2
Heavy Atom Count: 11
Complexity: 215
Canonical SMILES: CC1=CC(C2CC1C2(C)C)O
Isomeric SMILES: CC1=C[C@H]([C@H]2C[C@@H]1C2(C)C)O
InChI: InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m0/s1
InChIKey: WONIGEXYPVIKFS-DJLDLDEBSA-N
EINECS: 242-645-2 
Classification Code of (S)-cis-Verbenol (CAS NO.18881-04-4): TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany: 3
F: 8

Specification

 (S)-cis-Verbenol (CAS NO.18881-04-4) is also named as (1S-(1alpha,2beta,5alpha))-4,6,6- trimethylbicyclo(3.1.1)hept-3-en-2-ol ; Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2S,5S)- ; 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol .