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Dihydro-beta-Ionone

CAT: 0127-OR1012901-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1012901-01Size:5 g
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CAS Number
17283-81-7
Purity
95%
Smiles
CC(=O)CCC1=C(C)CCCC1(C)C

Chemical Information

DIHYDRO-beta-IONONE

Oxidized Latia luciferin is a methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group. It has a role as a member of oxidized luciferins. It is a Latia luciferin and a methyl ketone.

CAS Number17283-81-7
PubChem CID519382
IUPAC Name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
Molecular FormulaC13H22O
Molecular Weight194.31
XLogP2.7
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity258
SMILES
CC1=C(C(CCC1)(C)C)CCC(=O)C
InChI
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
InChIKey
QJJDNZGPQDGNDX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DIHYDRO-beta-IONONE
CAS: 17283-81-7
CID: 519382
Formula: C13H22O
MW: 194.31
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.31
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass194.167065321
Monoisotopic Mass194.167065321
Topological Polar Surface Area17.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity258
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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