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2- (m-Tolyl) acetaldehyde

CAT: 0127-OR1074739-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1074739-01Size:100 mg
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CAS Number
72927-80-1
MDL Number
MFCD02261773
Purity
98% (stabilized with Citric acid)
Smiles
O=CCC1=CC=CC(C)=C1

Chemical Information

Benzeneacetaldehyde, 3-methyl-

See also: 3-Methyl-benzeneacetaldehyde (annotation moved to).

CAS Number72927-80-1
PubChem CID175272
IUPAC Name2-(3-methylphenyl)acetaldehyde
Molecular FormulaC9H10O
Molecular Weight134.17
XLogP1.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity109
SMILES
CC1=CC(=CC=C1)CC=O
InChI
InChI=1S/C9H10O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,6-7H,5H2,1H3
InChIKey
YGHDVPXYUQDBER-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzeneacetaldehyde, 3-methyl-
CAS: 72927-80-1
CID: 175272
Formula: C9H10O
MW: 134.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight134.17
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass134.073164938
Monoisotopic Mass134.073164938
Topological Polar Surface Area17.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity109
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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