PhytoHub: Showing entry for Carvacrol

Carvacrol

Identification

PhytoHub ID

PHUB000031

Name

Carvacrol

Systematic Name

Not Available

Synonyms

2-p-cymenol
Isothymol

CAS Number

Not Available

Average Mass

150.221

Monoisotopic Mass

150.104465071

Chemical Formula

C₁₀H₁₄O

IUPAC Name

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

InChI Key

RECUKUPTGUEGMW-UHFFFAOYSA-N

InChI Identifier

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

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.70e-01 g/l
LogS (ALOGPS): -2.50
LogP (ALOGPS): 3.20
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 20.23
Refractivity: 47.2709
Polarizability: 17.863887111946262
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.466114337746285
pKa (strongest acidic): 10.422968132468661
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Aromatic monoterpenoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organooxygen compounds", "Ortho cresols", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations: ["Cyclic monoterpenes", "Menthane monoterpenoids", "botanical anti-fungal agent", "p-menthane monoterpenoid", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-1900000000-ef32f1d484b3c21ba134	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-0900000000-b0006c01682dd3cd5032	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-6900000000-b77d2bc899f0364b95e6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-1900000000-ef32f1d484b3c21ba134	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-0900000000-b0006c01682dd3cd5032	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-6900000000-b77d2bc899f0364b95e6	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-3900000000-3be7e2bf4cdcc1a3e998	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9770000000-bfcdd12ac3af31af5d4d	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 3V, positive	splash10-0udi-0900000000-712524634787b6273922	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-0a4i-0900000000-68880fe4b40d01db1716	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-8a9c632983ea0192ea86	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-4025c9fcbf16ad5dc869	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lec-9500000000-d3d61486758aa2c087bd	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-15cb932418fd2314ac11	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-d2de9111b421bbc52608	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ls-3900000000-cae7a0406163986d258d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-22917433edc8ad9dbc2e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-ec9ac6baa6857dfd0b60	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05o3-7900000000-102f2168cf41515b9d4d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k96-6900000000-a06e5e505d76cfe47ff1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-97275967d77e94a70074	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9100000000-623acc544c8c7c8ef29a	2021-09-24	View Spectrum

Food Sources

Name	Group
Common oregano	Herbs and Spices	Publications	Show
Common thyme	Herbs and Spices	Publications	Show
Hop marjoram	Herbs and Spices	Publications	Show
Nigella (Nigella sativa)	Herbs and Spices	Publications	Show
Summer savory	Herbs and Spices	Publications	Show
Sweet marjoram	Herbs and Spices	Publications	Show
Thyme (Thymus capitatus )	Herbs and Spices	Publications	Show
Winter savory	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Carvacrol	2,3-Dihydroxy-p-cymene	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Carvacrol	2-(-3-Hydroxy-4-methylphenyl)propan-2-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Carvacrol	2-(-3-Hydroxy-4-methylphenyl)propan-1-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Carvacrol	2-Hydroxymethyl-5-(1-methylethyl)phenol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Carvacrol	2-(3-Hydroxy-4-methylphenyl)propionic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246
Carvacrol	2-Hydroxymethyl-4-(1-methylethyl)benzoic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246
Carvacrol	2-(4-Hydroxymethyl-3-hydroxyphenyl)propan-1-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₀O₅	210.052823422

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Carvacrol