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3,4-Dimethyl-3-cyclohexenecarboxaldehyde

CAT: 0572-TRC-D478703-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D478703-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18022-66-7
Hazard Statement
No Data Available
Smiles
CC1=C(C)CC(CC1)C=O
Molecular Formula
C9 H14 O
Molecular Weight
138.207
InChI
InChI=1S/C9H14O/c1-7-3-4-9(6-10)5-8(7)2/h6,9H,3-5H2,1-2H3
Additionnal Information
IUPAC name: 3,4-dimethylcyclohex-3-ene-1-carbaldehyde
Shipping Conditions
Room Temperature

Chemical Information

3,4-Dimethyl-3-cyclohexene-1-carboxaldehyde
CAS Number18022-66-7
PubChem CID537551
IUPAC Name3,4-dimethylcyclohex-3-ene-1-carbaldehyde
Molecular FormulaC9H14O
Molecular Weight138.21
XLogP1
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity168
SMILES
CC1=C(CC(CC1)C=O)C
InChI
InChI=1S/C9H14O/c1-7-3-4-9(6-10)5-8(7)2/h6,9H,3-5H2,1-2H3
InChIKey
NOJNKSAQZMVMFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dimethyl-3-cyclohexene-1-carboxaldehyde
CAS: 18022-66-7
CID: 537551
Formula: C9H14O
MW: 138.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight138.21
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass138.104465066
Monoisotopic Mass138.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity168
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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