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Substance Name: 5-Methyl-3-heptanone
RN: 541-85-5
UNII: 9RQ13D247K
InChIKey: PSBKJPTZCVYXSD-UHFFFAOYSA-N

Molecular Formula

  • C8-H16-O

Molecular Weight

  • 128.213
 

Classification Codes

Classification Code

  • Skin / Eye Irritant

Superlist Classification Codes

  • TWA (25 ppm)
  • TWA 25 mg/m3 (130 ppm)
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Names and Synonyms

Name of Substance

  • 5-Methyl-3-heptanone

Synonyms

  • 2-Methylbutyl ethyl ketone
  • 3-Methyl-5-heptanone
  • 4-01-00-03344 (Beilstein Handbook Reference)
  • 5-Methyl-3-heptanone
  • BRN 0506345
  • EC 208-793-7
  • EINECS 208-793-7
  • Ethyl 2-methylbutyl ketone
  • Ethyl sec-amyl ketone
  • NSC 100734
  • UNII-9RQ13D247K

Systematic Names

  • 3-Heptanone, 5-methyl-
  • 5-Methylheptan-3-one

Superlist Names

  • 3-Heptanone, 5-methyl-
  • 5-Methyl-3-heptanone
  • Ethyl amyl ketone
  • Ethyl sec-amyl ketone

Registry Numbers

CAS Registry Number

  • 541-85-5

FDA UNII

  • 9RQ13D247K

Other Registry Number

  • 57968-70-4

System Generated Number

  • 0000541855

Structure Descriptors

InChI

1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3

InChIKey

PSBKJPTZCVYXSD-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2500mg/kg (2500mg/kg)   Biochemical Pharmacology. Vol. 16, Pg. 631, 1967.
mouse LCLo inhalation 3484ppm/4H (3484ppm)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.
mouse LD50 oral 3800mg/kg (3800mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.
rabbit LD50 skin > 16gm/kg (16000mg/kg)   Shell Chemical Company. Vol. MSDS,
rat LCLo inhalation 3484ppm/8H (3484ppm)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.
rat LD50 oral 3500mg/kg (3500mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point < 25 deg C   EXP
Boiling Point 159 deg C   EXP
log P (octanol-water) 2.150 (none)   EST
Water Solubility 1370 mg/L 25 EST
Vapor Pressure 5.030 mm Hg 25 EST
Henry's Law Constant 2.04E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.29E-11 cm3/molecule-sec 25 EST

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