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Substance Name: 2-Methylbutyraldehyde
RN: 96-17-3
UNII: 47H597M1YY
InChIKey: BYGQBDHUGHBGMD-UHFFFAOYSA-N

Classification Codes

  • Natural Product
  • Skin / Eye Irritant

Molecular Formula

  • C5-H10-O

Molecular Weight

  • 86.133
 
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Names and Synonyms

Name of Substance

  • 2-Methylbutyraldehyde

Synonyms

  • 2-Ethylpropanal
  • 2-Formylbutane
  • 2-Methyl-1-butanal
  • 2-Methylbutanal
  • 2-Methylbutyraldehyde
  • 2-Methylbutyraldehyde (natural)
  • 2-Methylbutyric aldehyde
  • 3-01-00-02813 (Beilstein Handbook Reference)
  • Acetaldehyde, ethylmethyl-
  • AI3-33276
  • alpha-2-Methyl-n-butanal
  • alpha-Methylbutanal
  • alpha-Methylbutyraldehyde
  • alpha-Methylbutyric aldehyde
  • BRN 1633540
  • CCRIS 2944
  • EC 202-485-6
  • EINECS 202-485-6
  • FEMA No. 2691
  • Methyl ethyl acetaldehyde
  • Methylethylacetaldehyde
  • NSC 77077
  • UNII-47H597M1YY

Systematic Names

  • 2-Methylbutanal
  • 2-Methylbutyraldehyde
  • Butanal, 2-methyl-
  • Butyraldehyde, 2-methyl-

Superlist Names

  • 2-Methylbutyraldehyde
  • Butanal, 2-methyl-
  • Butyraldehyde, 2-methyl-

Registry Numbers

CAS Registry Number

  • 96-17-3

FDA UNII

  • 47H597M1YY

Other Registry Number

  • 57456-98-1

System Generated Number

  • 0000096173

Structure Descriptors

InChI

1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

InChIKey

BYGQBDHUGHBGMD-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin > 20gm/kg (20000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 739, 1982.
rabbit LD50 skin 5730uL/kg (5.73mL/kg)   Union Carbide Data Sheet. Vol. 10/5/1972,
rat LC50 inhalation 14000ppm/4H (14000ppm)   Union Carbide Data Sheet. Vol. 10/5/1972,
rat LD50 oral 6400mg/kg (6400mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 739, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 91 deg C   EXP
log P (octanol-water) 1.230 (none)   EST
Water Solubility 1.12E+04 mg/L 25 EST
Vapor Pressure 47.4 mm Hg 25 EST
Henry's Law Constant 1.59E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.69E-11 cm3/molecule-sec 25 EST

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