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56105-46-5

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Basic Information
CAS No.: 56105-46-5
Name: 3,7,9-trimethyldeca-1,6-dien-3-ol
Molecular Structure:
Molecular Structure of 56105-46-5 (3,7,9-trimethyldeca-1,6-dien-3-ol)
Formula: C13H24 O
Molecular Weight: 196.333
Synonyms: 3,7,9-Trimethyl-1,6-decadien-3-ol;Isobutyllinalol
Density: 0.855g/cm3
Boiling Point: 275.9°Cat760mmHg
Flash Point: 98.2°C
Safety: A skin irritant. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 20.23000
LogP: 3.69600
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Chemistry

Empirical Formula of Isobutyl linalol (CAS NO.56105-46-5): C13H24O
Molecular Weight: 196.3291 g/mol
EINECS: 259-994-1 
Index of Refraction: 1.464
Density: 0.855 g/cm3
Flash Point: 98.2 °C
Enthalpy of Vaporization: 59.72 kJ/mol
Boiling Point: 275.9 °C at 760 mmHg
Vapour Pressure: 0.000619 mmHg at 25 °C 
Structure of Isobutyl linalol (CAS NO.56105-46-5):
                      
IUPAC Name: (6E)-3,7,9-Trimethyldeca-1,6-dien-3-ol
Canonical SMILES: CC(C)CC(=CCCC(C)(C=C)O)C
Isomeric SMILES: CC(C)C/C(=C/CCC(C)(C=C)O)/C
InChI: InChI=1S/C13H24O/c1-6-13(5,14)9-7-8-12(4)10-11(2)3/h6,8,11,14H,1,7,9-10H2,2-5H3/b12-8+
InChIKey: XVNDKDXSDQQJTO-XYOKQWHBSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 837, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 837, 1979.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

A skin irritant. When heated to decomposition Isobutyl linalol (CAS NO.56105-46-5) emits acrid smoke and irritating vapors.

Specification

 Isobutyl linalol , its cas register number is 56105-46-5. It also can be called 3,7,9-Trimethyl-1,6-decadien-3-ol ; 1,6-Decadien-3-ol, 3,7,9-trimethyl- ; and 3,7,9-Trimethyldeca-1,6-dien-3-ol .