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Substance Name: 2,2,4-Trimethyl-1-pentanol
RN: 123-44-4
UNII: IX60R7GK8R
InChIKey: CWPPDTVYIJETDF-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H18-O

Molecular Weight

  • 130.229
 
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Names and Synonyms

Name of Substance

  • 2,2,4-Trimethyl-1-pentanol

Synonyms

  • 2,2,4-Trimethyl-1-pentanol
  • 2,2,4-Trimethylpentanol
  • 4-01-00-01795 (Beilstein Handbook Reference)
  • AI3-26041
  • BRN 1697386
  • EINECS 204-628-8
  • NSC 35410
  • UNII-IX60R7GK8R

Systematic Names

  • 1-Pentanol, 2,2,4-trimethyl-
  • 2,2,4-Trimethylpentan-1-ol

Registry Numbers

CAS Registry Number

  • 123-44-4

FDA UNII

  • IX60R7GK8R

System Generated Number

  • 0000123444

Structure Descriptors

InChI

1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3

InChIKey

CWPPDTVYIJETDF-UHFFFAOYSA-N

Smiles

C(C(CO)(C)C)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 2830uL/kg (2.83mL/kg) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 194, 1992.
rat LD50 oral 2140uL/kg (2.14mL/kg) BEHAVIORAL: ATAXIA

SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 194, 1992.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.620 (none)   EST
Water Solubility 1720 mg/L 25 EST
Vapor Pressure 0.496 mm Hg 25 EST
Henry's Law Constant 3.10E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.63E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.