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
5. Synthesis Route
15877-57-3Total: 25 Synthesis Route
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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