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Substance Name: Isovaleraldehyde
RN: 590-86-3
UNII: 69931RWI96
InChIKey: YGHRJJRRZDOVPD-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C5-H10-O

Molecular Weight

  • 86.133
 
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Names and Synonyms

Name of Substance

  • Isovaleraldehyde
  • Isovalerylaldehyde

Synonyms

  • 1-Butanal, 3-methyl-
  • 2-Methylbutanal-4
  • 3-Methyl-1-butanal
  • 3-Methylbutanal
  • 3-Methylbutylaldehyde
  • 3-Methylbutyraldehyde
  • 3-Methylbutyraldehyde (natural)
  • 4-01-00-03291 (Beilstein Handbook Reference)
  • AI3-16106
  • Aldehyde isovalerianique
  • Aldehyde isovalerianique [French]
  • beta-Methylbutanal
  • beta-Methylbutyraldehyde
  • BRN 0773692
  • Butanal, 3-methyl-
  • Butyraldehyde, 3-methyl-
  • CCRIS 2945
  • EC 209-691-5
  • EINECS 209-691-5
  • FEMA No. 2692
  • HSDB 628
  • Isoamyl aldehyde
  • Isoamylaldehyde
  • Isopentaldehyde
  • Isopentanal
  • Isovaleral
  • Isovaleraldehyde
  • Isovaleric aldehyde
  • Isovalerylaldehyde
  • NSC 404119
  • UNII-69931RWI96

Systematic Names

  • 3-Methylbutanal
  • Butanal, 3-methyl-
  • Butyraldehyde, 3-methyl-
  • Isovaleraldehyde

Superlist Names

  • 3-Methyl butyraldehyde
  • 3-Methylbutyraldehyde
  • Butanal, 3-methyl-
  • Isopentaldehyde
  • Isovaleraldehyde

Registry Numbers

CAS Registry Number

  • 590-86-3

FDA UNII

  • 69931RWI96

System Generated Number

  • 0000590863

Structure Descriptors

InChI

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

InChIKey

YGHRJJRRZDOVPD-UHFFFAOYSA-N

Smiles

C(C(C)C)C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2950mg/kg (2950mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983.
guinea pig LD50 skin > 8gm/kg (8000mg/kg)   Food and Chemical Toxicology. Vol. 26, Pg. 379, 1988.
mouse LC50 inhalation 50770mg/m3 (50770mg/m3) BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983.
mouse LD50 oral 4750mg/kg (4750mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983.
mouse LDLo subcutaneous 2gm/kg (2000mg/kg)   Annales Pharmaceutiques Francaises. Vol. 14, Pg. 710, 1956.
rabbit LD50 skin 3180uL/kg (3.18mL/kg) LIVER: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"
National Technical Information Service. Vol. OTS0535072,
rat LC50 inhalation 42700mg/m3/4H (42700mg/m3) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
National Technical Information Service. Vol. OTS0535072,
rat LD50 oral 5600mg/kg (5600mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(12), Pg. 53, 1987.
rat LDLo intraperitoneal 800mg/kg (800mg/kg)   Clinical Science. Vol. 61, Pg. 451, 1981.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.10E+01 deg C   EXP
Boiling Point 92.5 deg C   EXP
log P (octanol-water) 1.230 (none)   EST
Water Solubility 1.40E+04 mg/L 20 EXP
Vapor Pressure 50 mm Hg 25 EXP
Henry's Law Constant 4.05E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.74E-11 cm3/molecule-sec 25 EXP

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