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1079-01-2

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Basic Information
CAS No.: 1079-01-2
Name: FEMA 3765
Article Data: 10
Molecular Structure:
Molecular Structure of 1079-01-2 (FEMA 3765)
Formula: C12H18 O2
Molecular Weight: 194.274
Synonyms: 2-Pinen-10-ol,acetate (6CI,7CI,8CI); Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate,(1S)-; Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S,5R)-(9CI); (+)-Myrtenyl acetate; Myrtenyl acetate
Density: 1.009g/cm3
Boiling Point: 243.244°C at 760 mmHg
Flash Point: 97.778°C
Safety: Moderately toxic by ingestion. Slightly toxic by skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 26.30000
LogP: 2.54190
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Chemistry

Molecule structure of Myrtenyl acetate (CAS NO.1079-01-2) :

IUPAC Name: (7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl acetate 
Molecular Weight: 194.27012 g/mol
Molecular Formula: C12H18O2 
Density: 1.009 g/cm3 
Boiling Point: 243.2 °C at 760 mmHg 
Flash Point: 97.8 °C
Index of Refraction: 1.483
Molar Refractivity: 54.98 cm3
Molar Volume: 192.4 cm3
Polarizability: 21.79*10-24 cm3
Surface Tension: 30.7 dyne/cm 
Enthalpy of Vaporization: 48.03 kJ/mol
Vapour Pressure: 0.0325 mmHg at 25 °C
XLogP3-AA: 2.2
H-Bond Acceptor: 2
Rotatable Bond Count: 3
Exact Mass: 194.13068
MonoIsotopic Mass: 194.13068
Topological Polar Surface Area: 26.3
Heavy Atom Count: 14 
Complexity: 289
Canonical SMILES: CC(=O)OCC1=CCC2CC1C2(C)C
InChI: InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3
InChIKey: BKATZVAUANSCKN-UHFFFAOYSA-N
EINECS of Myrtenyl acetate (CAS NO.1079-01-2) : 252-909-9

Toxicity Data With Reference

1.    

orl-rat LD50:2600 mg/kg

     FCTOD7    Food and Chemical Toxicology. 26 (1988),389.
2.    

skn-rbt LDLo:5 g/kg

     FCTOD7    Food and Chemical Toxicology. 26 (1988),389.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by ingestion. Slightly toxic by skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
WGK Germany: 2
RTECS: DT6500000

Specification

 Myrtenyl acetate (CAS NO.1079-01-2) is also called (1S)-6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol acetate ; 2-Pinen-10-ol, acetate ; 2-Pinen-10-yl acetate ; Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S)- ; FEMA No. 3765 ; (1S)-(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate ; 2-Pinen-10-ol, acetate (6CI,7CI,8CI) ; Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)- ; Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S,5R)- .