Dihydrotagetone

Dihydrotagetone
Compound Structure:
Synonyms: 2,6-dimethyloct-7-en-4-one; 2,6-Dimethyl-7-octen-4-one; 7-Octen-4-one, 2,6-dimethyl-; Dihydro Tagetone; Dihydrotagetone
Compound ID: NMPC-968
PubChem ID:

102706
Molecular Formula: C10H18O
Canonical SMILES: CC(C)CC(=O)CC(C)C=C
InChIKey: VUSBHGLIAQXBSW-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

154.25 g/mol

XLogP3-AA

2.6

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

5

Exact Mass

154.135765193 g/mol

Monoisotopic Mass

154.135765193 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

11

Formal Charge

0

Complexity

136

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Hyparrhenia rufa
Murraya Koenigii
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