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123-44-4

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Basic Information
CAS No.: 123-44-4
Name: 2.2.4-TRIMETHYL-1-PENTANOL
Article Data: 15
Molecular Structure:
Molecular Structure of 123-44-4 (2.2.4-TRIMETHYL-1-PENTANOL)
Formula: C8H18 O
Molecular Weight: 130.23
Synonyms: 2,2,4-Trimethyl-1-pentanol;NSC 35410
EINECS: 204-628-8
Density: 0.821 g/cm3
Melting Point: -70°C
Boiling Point: 157.9 °C at 760 mmHg
Flash Point: 56.6 °C
Safety: A skin and eye irritant. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 20.23000
LogP: 2.05100
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Chemistry

Molecular Structure of 2,2,4-Trimethylpentan-1-ol (CAS NO.123-44-4):

EINECS: 204-628-8
IUPAC Name: 2,2,4-Trimethylpentan-1-ol  
Molecular Formula: C8H18O
Molecular Weight: 130.227920 g/mol
XLogP3-AA: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 1
Canonical SMILES: CC(C)CC(C)(C)CO
InChI: InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3
InChIKey: CWPPDTVYIJETDF-UHFFFAOYSA-N
Index of Refraction: 1.425
Molar Refractivity: 40.57 cm3
Molar Volume: 158.5 cm3
Surface Tension: 26.4 dyne/cm
Density: 0.821 g/cm3
Flash Point: 56.6 °C
Enthalpy of Vaporization: 45.95 kJ/mol
Boiling Point: 157.9 °C at 760 mmHg
Vapour Pressure: 0.961 mmHg at 25 °C
Water Solubility:  1716 mg/L at 25 °C
BRN of 2,2,4-Trimethylpentan-1-ol (CAS NO.123-44-4): 1697386

Toxicity Data With Reference

1.    

skn-rbt 500 mg MOD

     JACTDZ    Journal of the American College of Toxicology. 1 (1992),194.
2.    

eye-rbt 100 mg MOD

     JACTDZ    Journal of the American College of Toxicology. 1 (1992),194.

Safety Profile

A skin and eye irritant. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

  2,2,4-Trimethylpentan-1-ol with CAS Registry Number of 123-44-4 is also called 2,2,4-Trimethyl-1-pentanol ; 2,2,4-Trimethylpentanol ; 4-01-00-01795 (Beilstein Handbook Reference) ; AI3-26041 ; NSC 35410 ; 1-Pentanol, 2,2,4-trimethyl- .