Identification

PhytoHub ID
PHUB001457
Name
beta-ionone
Synonyms
  • β-ionone
CAS Number
79-77-6
Average Mass
192.2973
Monoisotopic Mass
192.151415262
Chemical Formula
C13H20O
IUPAC Name
β-ionone
InChI Key
PSQYTAPXSHCGMF-BQYQJAHWSA-N
InChI Identifier
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+
SMILES
CC(=O)\C=C\C1=C(C)CCCC1(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
1.04e-01 g/l
LogS (ALOGPS)
-3.27
LogP (ALOGPS)
4.11
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
17.07
Refractivity
61.8221
Polarizability
23.36257242341681
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.6863708112434415
pKa (strongest acidic)
19.705359453281254
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Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
ApricotFruit, Drupes PublicationsShow

Metabolism

No metabolism information available

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