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Isovaleraldehyde

CAT: 0024-sc-250204Size: 25 mLDry Ice: NoHazardous: No
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CAT#:0024-sc-250204Size:25 mL
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CAS Number
590-86-3

Chemical Information

3-Methylbutanal

3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a volatile oil component, a flavouring agent, a Saccharomyces cerevisiae metabolite and a plant metabolite.

CAS Number590-86-3
PubChem CID11552
IUPAC Name3-methylbutanal
Molecular FormulaC5H10O
Molecular Weight86.13
XLogP1
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count6
Formal Charge0
Complexity39
SMILES
CC(C)CC=O
InChI
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChIKey
YGHRJJRRZDOVPD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methylbutanal
CAS: 590-86-3
CID: 11552
Formula: C5H10O
MW: 86.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight86.13
XLogP31
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
Complexity39.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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