Identification

PhytoHub ID
PHUB001249
Name
5-(3'-Hydroxyphenyl)-gamma-valerolactone
Synonyms
Not Available
CAS Number
Not Available
Average Mass
192.214
Monoisotopic Mass
192.078644246
Chemical Formula
C11H12O3
IUPAC Name
5-[(3-hydroxyphenyl)methyl]oxolan-2-one
InChI Key
VYWFHBSBNKNWSB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H12O3/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-3,6,10,12H,4-5,7H2
SMILES
OC1=CC=CC(CC2CCC(=O)O2)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.14e+00 g/l
LogS (ALOGPS)
-2.23
LogP (ALOGPS)
1.78
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
46.53
Refractivity
51.326800000000006
Polarizability
19.788608692535647
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.96436482830697
pKa (strongest acidic)
9.458154693249535
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Procyanidin dimer B2PolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Procyanidin dimer B2 5-(3'-Hydroxyphenyl)-gamma-valerolactonein vitro (human)Not AvailableC11H12O3192.078644246 Publications
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