ContaminantDB: CARVACROL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:57:24 UTC

Update Date

2016-11-09 01:09:28 UTC

Accession Number

CHEM005027

Identification

Common Name

CARVACROL

Class

Small Molecule

Description

A phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-2-methyl-5-isopropylbenzene	ChEBI
1-Methyl-2-hydroxy-4-isopropylbenzene	ChEBI
2-Hydroxy-p-cymene	ChEBI
2-Methyl-5-(1-methylethyl)phenol	ChEBI
2-Methyl-5-isopropylphenol	ChEBI
2-p-Cymenol	ChEBI
3-Isopropyl-6-methylphenol	ChEBI
5-Isopropyl-O-cresol	ChEBI
2-Hydroxy-4-isopropyl-1-methylbenzene	HMDB
2-Hydroxycymene	HMDB
2-Methyl-5-(1-methylethyl)-phenol	HMDB
3-Isopropyl-6-methyl-phenol	HMDB
5-Isopropyl-2-methyl-phenol	HMDB
6-Methyl-3-isopropylphenol	HMDB
Antioxine	HMDB
BENZENE,2-hydroxy,4-isopropyl,1-methyl carvacrol	HMDB
Carvacrol	HMDB
Cymenol	HMDB
Cymophenol	HMDB
FEMA 2245	HMDB
Hydroxy-P-cymene	HMDB
Isopropyl-O-cresol	HMDB
Isothymol	HMDB
Isothymol (=2-isopropyl-4-methyl phenol)	HMDB
Karvakrol	HMDB
Methyl-5-(1-methylethyl)phenol	HMDB
O-Thymol	HMDB
Oxycymol	HMDB
P-Cymen-2-ol	HMDB
P-Cymene-2-ol	HMDB
P-Mentha-1,3,5-trien-2-ol	HMDB
5-Isopropyl-2-methylphenol	ChEBI

Chemical Formula

C₁₀H₁₄O

Average Molecular Mass

150.221 g/mol

Monoisotopic Mass

150.104 g/mol

CAS Registry Number

499-75-2

IUPAC Name

2-methyl-5-(propan-2-yl)phenol

Traditional Name

carvacrol

SMILES

CC(C)C1=CC(O)=C(C)C=C1

InChI Identifier

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

InChI Key

RECUKUPTGUEGMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Cumene
Phenylpropane
O-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:3440 )
p-menthane monoterpenoid (CHEBI:3440 )
botanical anti-fungal agent (CHEBI:3440 )
Menthane monoterpenoids (C09840 )
Cyclic monoterpenes (C09840 )
Menthane monoterpenoids (LMPR0102090017 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	3.2	ALOGPS
logP	3.43	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.42	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.27 m³·mol⁻¹	ChemAxon
Polarizability	17.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-1900000000-ef32f1d484b3c21ba134	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-0900000000-b0006c01682dd3cd5032	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-6900000000-b77d2bc899f0364b95e6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-1900000000-ef32f1d484b3c21ba134	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-0900000000-b0006c01682dd3cd5032	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-6900000000-b77d2bc899f0364b95e6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-3900000000-3be7e2bf4cdcc1a3e998	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9770000000-bfcdd12ac3af31af5d4d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 3V, positive	splash10-0udi-0900000000-712524634787b6273922	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-0a4i-0900000000-68880fe4b40d01db1716	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-8a9c632983ea0192ea86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-4025c9fcbf16ad5dc869	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lec-9500000000-d3d61486758aa2c087bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-15cb932418fd2314ac11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-d2de9111b421bbc52608	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ls-3900000000-cae7a0406163986d258d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-22917433edc8ad9dbc2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-ec9ac6baa6857dfd0b60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05o3-7900000000-102f2168cf41515b9d4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k96-6900000000-a06e5e505d76cfe47ff1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-97275967d77e94a70074	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9100000000-623acc544c8c7c8ef29a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-3900000000-33df3527bcfd42c1888b	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum