Identification

PhytoHub ID
PHUB000987
Name
1-Hydroxyisopropylbenzoic acid (p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
4-(2-hydroxypropan-2-yl)benzoic acid
InChI Key
SLFZJKUFAVHARP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
SMILES
CC(C)(O)C1=CC=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.54e+00 g/l
LogS (ALOGPS)
-2.07
LogP (ALOGPS)
1.71
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
49.1871
Polarizability
18.887216443792695
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0260484099267284
pKa (strongest acidic)
4.0619619602535915
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Cymene-pTerpenoidsMonoterpenoidsNot AvailableShow Precursor
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Phenylpropanes
Direct Parent Name
Phenylpropanes
Alternative Parent Names
["Aromatic alcohols", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenylpropane", "Tertiary alcohol"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Cymene-pCommon thymeHerbs and Spices PublicationsShow
CuminaldehydeCuminHerbs and Spices PublicationsShow
Cymene-pGrape wineBeverages, Alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Cymene-p 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineunknownC10H12O3180.078644246 Publications
Cuminaldehyde 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineNot AvailableC10H12O3180.078644246 Publications
Back