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88969-41-9

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Basic Information
CAS No.: 88969-41-9
Name: 2-methyl-6-methylene-2-octyl acetate
Molecular Structure:
Molecular Structure of 88969-41-9 (2-methyl-6-methylene-2-octyl acetate)
Formula: C12H22O2
Molecular Weight: 198.305
Synonyms: 2-Octanol,2-methyl-6-methylene-, acetate (6CI,9CI); Dihydromyrcenyl acetate
EINECS: 289-458-2
Density: 0.879 g/cm3
Boiling Point: 256.4 °C at 760 mmHg
Flash Point: 86.8 °C
Appearance: COA
PSA: 26.30000
LogP: 3.32210
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Chemistry

Molecule structure of Dihydromyrcenyl acetate (CAS NO.88969-41-9):

IUPAC Name: (2-Methyl-6-methylideneoctyl) acetate 
Molecular Weight: 198.30188 g/mol
Molecular Formula: C12H22O2 
Density: 0.879 g/cm3 
Boiling Point: 256.4 °C at 760 mmHg 
Flash Point: 86.8 °C
Index of Refraction: 1.436
Molar Refractivity: 58.94 cm3
Molar Volume: 225.3 cm3
Polarizability: 23.36×10-24 cm3
Surface Tension: 27.6 dyne/cm 
Enthalpy of Vaporization: 49.39 kJ/mol
Vapour Pressure: 0.0154 mmHg at 25 °C
XLogP3-AA: 4
H-Bond Acceptor: 2
Rotatable Bond Count: 8
Exact Mass: 198.16198
MonoIsotopic Mass: 198.16198
Topological Polar Surface Area: 26.3
Heavy Atom Count: 14
Complexity: 185
Canonical SMILES: CCC(=C)CCCC(C)COC(=O)C
InChI: InChI=1S/C12H22O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h11H,2,5-9H2,1,3-4H3
InChIKey: IRRIQZAIMANVTH-UHFFFAOYSA-N
EINECS: 289-458-2 
Classification Code of Dihydromyrcenyl acetate (CAS NO.88969-41-9): Skin / Eye Irritant

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 2800mg/kg (2800mg/kg)   Food and Chemical Toxicology. Vol. 21, Pg. 847, 1983.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 21, Pg. 847, 1983.

Safety Profile

Moderately toxic by skin contact. Dihydromyrcenyl acetate (CAS NO.88969-41-9) is a skin and eye irritant. When heated to decomposition it emits acrid smoke and fumes.

Specification

 Dihydromyrcenyl acetate (CAS NO.88969-41-9) is also named as 2-Methyl-6-methylene-2-octanol acetate (ester) ; 3-Methylene-7-methyloctan-7-yl acetate ; BRN 1864581 ; 2-Methyl-6-methylene-2-octyl acetate ; 2-Octanol, 2-methyl-6-methylene-, acetate (ester) .