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Substance Name: 2,2,4-Trimethyl-1,3-pentanediol
RN: 144-19-4
UNII: WT1X081P0L
InChIKey: JCTXKRPTIMZBJT-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H18-O2

Molecular Weight

  • 146.228
 
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Names and Synonyms

Name of Substance

  • 2,2,4-Trimethyl-1,3-pentanediol

Synonyms

  • 1,3-Pentanediol, 2,2,4-trimethyl-
  • 2,2,4-Trimethyl-1,3-pentanediol
  • 4-01-00-02604 (Beilstein Handbook Reference)
  • AI3-02706
  • BRN 1698098
  • Caswell No. 893
  • EC 205-619-1
  • EINECS 205-619-1
  • EPA Pesticide Chemical Code 041002
  • HSDB 1136
  • NSC 6368
  • TMPD
  • TMPD (alcohol)
  • UNII-WT1X081P0L

Systematic Names

  • 1,3-Pentanediol, 2,2,4-trimethyl-
  • 2,2,4-Trimethylpentane-1,3-diol

Superlist Name

  • 1,3-Pentanediol, 2,2,4-trimethyl-

Registry Numbers

CAS Registry Number

  • 144-19-4

FDA UNII

  • WT1X081P0L

Other Registry Number

  • 127894-68-2

System Generated Number

  • 0000144194

Structure Descriptors

InChI

InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3

InChIKey

JCTXKRPTIMZBJT-UHFFFAOYSA-N

Smiles

CC(C)C(O)C(C)(C)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2gm/kg (2000mg/kg)   Toxicology and Applied Pharmacology. Vol. 29, Pg. 87, 1974.
mouse LD50 intraperitoneal 800mg/kg (800mg/kg)   Toxicology and Applied Pharmacology. Vol. 29, Pg. 87, 1974.
mouse LD50 intravenous 145mg/kg (145mg/kg)   Toxicology and Applied Pharmacology. Vol. 29, Pg. 87, 1974.
mouse LD50 oral 2200mg/kg (2200mg/kg)   Kodak Company Reports. Vol. 21MAY1971,
rabbit LD50 skin 6300uL/kg (6.3mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
rat LC inhalation > 4500mg/m3/6H (4500mg/m3)   Kodak Company Reports. Vol. 21MAY1971,
rat LD50 intraperitoneal 800mg/kg (800mg/kg)   Toxicology and Applied Pharmacology. Vol. 29, Pg. 87, 1974.
rat LD50 intravenous 145mg/kg (145mg/kg)   Toxicology and Applied Pharmacology. Vol. 29, Pg. 87, 1974.
rat LD50 oral 2gm/kg (2000mg/kg)   Kodak Company Reports. Vol. 21MAY1971,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 51.5 deg C   EXP
Boiling Point 235 deg C   EXP
log P (octanol-water) 1.24 (none)   EXP
Water Solubility 1.90E+04 mg/L 25 EXP
Vapor Pressure 0.011 mm Hg 25 EST
Henry's Law Constant 7.16E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.72E-11 cm3/molecule-sec 25 EST

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