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3-Methyloct-7-en-2-one

CAT: 0926-DAA66461-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-DAA66461-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3664-61-7
MDL Number
MFCD20290391
Smiles
CC (CCCC=C) C (=O) C
Molecular Formula
C9H16O
Molecular Weight
140.22 g/mol
Controlled
No

Chemical Information

3-Methyloct-7-en-2-one
CAS Number3664-61-7
PubChem CID15006374
IUPAC Name3-methyloct-7-en-2-one
Molecular FormulaC9H16O
Molecular Weight140.22
XLogP2.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity116
SMILES
CC(CCCC=C)C(=O)C
InChI
InChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h4,8H,1,5-7H2,2-3H3
InChIKey
GYNMERYDVPDNCJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyloct-7-en-2-one
CAS: 3664-61-7
CID: 15006374
Formula: C9H16O
MW: 140.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.22
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass140.120115130
Monoisotopic Mass140.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity116
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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