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3-METHYL-1-PENTANAL structure
3-METHYL-1-PENTANAL structure

3-METHYL-1-PENTANAL

Iupac Name:3-methylpentanal
CAS No.: 15877-57-3
Molecular Weight:100.161
Modify Date.: 2022-11-25 11:38
1. Names and Identifiers
1.1 Name
3-METHYL-1-PENTANAL
1.2 Synonyms

(+-)-3-methyl-valeraldehyde2-methylbutyraldehyde3-Ethylbutanal3-METHYL-1-PENTANAL3-Methylpentanal3-methyl-pentanal3-METHYLVALERALDEHYDEC2H5CH(CH3)CH2CHONSC 102764Pentanal, 3-methyl-pentanal,3-methylPentanal,3-methyl-Valeraldehyde, 3-methyl-Valeraldehyde,3-methylβ-Methylvaleraldehyde

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1.3 CAS No.
15877-57-3
1.4 CID
27523
1.5 EINECS(EC#)
240-014-6
1.6 Molecular Formula
C6H12O (isomer)
1.7 Inchi
InChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3
1.8 InChIkey
YJWJGLQYQJGEEP-UHFFFAOYSA-N
1.9 Canonical Smiles
CCC(C)CC=O
1.10 Isomers Smiles
CCC(C)CC=O
2. Properties
2.1 Density
0.799
2.1 Melting point
-72.5°C (estimate)
2.1 Boiling point
123°Cat760mmHg
2.1 Refractive index
1.394
2.1 Flash Point
17.8°C
2.1 Precise Quality
100.08900
2.1 PSA
17.07000
2.1 logP
1.62150
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Computational chemical data
  • Molecular Weight: 100.161g/mol
  • Molecular Formula: C6H12O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.5
  • Exact Mass: 100.088815002
  • Monoisotopic Mass: 100.088815002
  • Complexity: 50.1
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 7
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAAIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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