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Substance Name: Methyl n-butyrate
RN: 623-42-7
UNII: CGX598508O
InChIKey: UUIQMZJEGPQKFD-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C5-H10-O2

Molecular Weight

  • 102.132
 
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Names and Synonyms

Name of Substance

  • Methyl butyrate
  • Methyl n-butyrate

Synonyms

  • 2-Methyl butyric acid
  • 2-Methylbutyric acid
  • 4-02-00-00786 (Beilstein Handbook Reference)
  • AI3-06009
  • BRN 1740743
  • Butanoic acid, methyl ester
  • Butyric acid, methyl ester
  • EINECS 210-792-1
  • FEMA No. 2693
  • FEMA No. 3693
  • HSDB 5721
  • Methyl butanoate
  • Methyl butyrate
  • Methyl butyrate (natural)
  • Methyl n-butanoate
  • Methyl n-butyrate
  • Methyl-n-butyrate
  • NSC 9380
  • UNII-CGX598508O

Systematic Names

  • Butanoic acid, methyl ester
  • Butyric acid, methyl ester
  • Methyl butyrate

Superlist Names

  • Butanoic acid, methyl ester
  • Methyl butyrate
  • Methyl butyrate [UN1237] [Flammable liquid]
  • UN1237

Registry Numbers

CAS Registry Number

  • 623-42-7

FDA UNII

  • CGX598508O

System Generated Number

  • 0000623427

Structure Descriptors

InChI

1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3

InChIKey

UUIQMZJEGPQKFD-UHFFFAOYSA-N

Smiles

C(=O)(CCC)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC50 inhalation 20gm/m3 (20000mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse LC50 inhalation 18gm/m3/2H (18000mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 81, 1982.
rabbit LD50 oral 3380mg/kg (3380mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit LD50 skin 3560mg/kg (3560mg/kg)   Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 741, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -8.58E+01 deg C   EXP
Boiling Point 102.8 deg C   EXP
log P (octanol-water) 1.29 (none)   EXP
Water Solubility 1.50E+04 mg/L 25 EXP
Vapor Pressure 32.3 mm Hg 25 EXP
Henry's Law Constant 2.05E-04 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 3.04E-12 cm3/molecule-sec 25 EXP

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