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Substance Name: 1,3-Butanediol
RN: 107-88-0
UNII: 3XUS85K0RA
InChIKey: PUPZLCDOIYMWBV-UHFFFAOYSA-N

Classification Codes

  • Reproductive Effect
  • Skin / Eye Irritant

Molecular Formula

  • C4-H10-O2

Molecular Weight

  • 90.121
 
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Names and Synonyms

Name of Substance

  • 1,3-Butanediol
  • 1,3-Butylene glycol
  • Butylene glycol

Synonyms

  • (RS)-1,3-Butandiol
  • 0-01-00-00477 (Beilstein Handbook Reference)
  • 1,3 Butylene glycol
  • 1,3-Butandiol
  • 1,3-Butandiol [German]
  • 1,3-Butanediol
  • 1,3-Butylene glycol
  • 1,3-Butylenglykol
  • 1,3-Butylenglykol [German]
  • 1,3-Dihydroxybutane
  • 1-Methyl-1,3-propanediol
  • AI3-11077
  • BD
  • beta-Butylene glycol
  • BRN 1731276
  • Butane-1,3-diol
  • Butylene glycol
  • Caswell No. 128GG
  • EC 203-529-7
  • EINECS 203-529-7
  • HSDB 153
  • Methyltrimethylene glycol
  • NSC 402145
  • NSC-402145
  • UNII-3XUS85K0RA

Systematic Names

  • 1,3-Butanediol
  • Butane-1,3-diol

Superlist Names

  • 1,3-Butanediol
  • 1,3-Butylene glycol

Registry Numbers

CAS Registry Number

  • 107-88-0

FDA UNII

  • 3XUS85K0RA

Other Registry Numbers

  • 18826-95-4
  • 817176-75-3

System Generated Number

  • 0000107880

Structure Descriptors

InChI

1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChIKey

PUPZLCDOIYMWBV-UHFFFAOYSA-N

Smiles

C([C@@H](C)O)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 11gm/kg (11000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: OTHER CHANGES

KIDNEY, URETER, AND BLADDER: OTHER CHANGES
Journal of Industrial Hygiene and Toxicology. Vol. 23, Pg. 259, 1941.
mouse LD50 intraperitoneal 10276mg/kg (10276mg/kg)   Toxicology and Applied Pharmacology. Vol. 49, Pg. 385, 1979.
mouse LD50 oral 12980mg/kg (12980mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956.
rabbit LD50 skin > 20gm/kg (20000mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 14, 1974.
rat LD50 oral 18610mg/kg (18610mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 23, Pg. 259, 1941.
rat LD50 subcutaneous 20gm/kg (20000mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 14, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.00E+01 deg C   EXP
Boiling Point 207.5 deg C   EXP
pKa Dissociation Constant 15.1 (none) 25 EXP
log P (octanol-water) -0.290 (none)   EST
Water Solubility 1.00E+06 mg/L 25 EXP
Vapor Pressure 0.0201 mm Hg 25 EXP
Henry's Law Constant 2.38E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.34E-11 cm3/molecule-sec 25 EST

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