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β-Ionone

CAT: 0926-AAA07977-01Size: 500 gDry Ice: NoHazardous: No
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CAT#:0926-AAA07977-01Size:500 g
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CAS Number
79-77-6
MDL Number
MFCD00001549
Smiles
CC1=C (C (CCC1) (C) C) /C=C/C (=O) C
Molecular Formula
C13H20O
Molecular Weight
192.3 g/mol
Controlled
No

Chemical Information

I2-Ionone

Beta-ionone is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance.

CAS Number79-77-6
PubChem CID638014
IUPAC Name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Molecular FormulaC13H20O
Molecular Weight192.30
XLogP2.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity292
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKey
PSQYTAPXSHCGMF-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of I2-Ionone
CAS: 79-77-6
CID: 638014
Formula: C13H20O
MW: 192.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.30
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass192.151415257
Monoisotopic Mass192.151415257
Topological Polar Surface Area17.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity292
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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