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2-Methylbutyraldehyde

CAT: 0127-OR921296-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
96-17-3
Synonyms
2-Methylbutanal
MDL Number
MFCD00006984
Purity
95%
Smiles
CCC(C)C=O

Chemical Information

2-Methylbutanal

2-methylbutanal is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a methylbutanal and a 2-methyl-branched fatty aldehyde.

CAS Number96-17-3
PubChem CID7284
IUPAC Name2-methylbutanal
Molecular FormulaC5H10O
Molecular Weight86.13
XLogP1.1
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count6
Formal Charge0
Complexity41
SMILES
CCC(C)C=O
InChI
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChIKey
BYGQBDHUGHBGMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methylbutanal
CAS: 96-17-3
CID: 7284
Formula: C5H10O
MW: 86.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight86.13
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass86.073164938
Monoisotopic Mass86.073164938
Topological Polar Surface Area17.1 Ų
Heavy Atom Count6
Formal Charge0
Complexity41.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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