Showing Compound 2-Isopropyl-5-methylphenol acetate (FDB014796)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:28 UTC

Update date

2025-11-19 00:49:43 UTC

Primary ID

FDB014796

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Isopropyl-5-methylphenol acetate

Description

2-isopropyl-5-methylphenol acetate is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 2-isopropyl-5-methylphenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-isopropyl-5-methylphenol acetate can be found in common thyme and pot marjoram, which makes 2-isopropyl-5-methylphenol acetate a potential biomarker for the consumption of these food products.

CAS Number

528-79-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
5-Methyl-2-(propan-2-yl)phenyl acetic acid	Generator
2-Isopropyl-5-methylphenol acetic acid	Generator
2-Isopropyl-5-methylphenyl acetate	biospider
Acetyl thymol	biospider
Acetylthymol	biospider
O-acetylthymol	biospider
Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate	biospider
Phenol, 5-methyl-2-(1-methylethyl)-, acetate	biospider
Thimyl acetate	biospider
Thymol acetate	biospider
Thymol, acetate	biospider
Thymyl acetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.34	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.42 m³·mol⁻¹	ChemAxon
Polarizability	21.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H16O2

IUPAC name

5-methyl-2-(propan-2-yl)phenyl acetate

InChI Identifier

InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3

InChI Key

WFMIUXMJJBBOGJ-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C1=CC=C(C)C=C1OC(C)=O

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

Classification

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
Phenol ester
Cumene
Phenylpropane
Phenoxy compound
Toluene
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monoterpenoid (CHEBI:9583 )
Cyclic monoterpenes (C09909 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.97%; H 8.39%; O 16.64%	DFC
Melting Point	Not Available
Boiling Point	Boiling Pt : 245 oC	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-d06e6d5a1d1607ff6781	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-1900000000-877ff86a2536ca047238	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-3900000000-eea389b7b2bb015b2c72	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-0900000000-10ca9210ff1ef9156ef3	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-2900000000-3415eac2b74f1faf6c85	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053s-3900000000-dd1c83d1da61b16e0fd0	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-0e529031d41a433be65f	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052e-1900000000-f11b347ced0e33e3f88a	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9600000000-ad5115659f440006eda9	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-8e96b658b999af249a3a	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-7900000000-b38d811318b7327d1fdb	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9700000000-459c311f58544a53d607	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

61550

ChEMBL ID

Not Available

KEGG Compound ID

C09909

Pubchem Compound ID

68252

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

JVX23-D:JVX24-E

EAFUS ID

Not Available

Dr. Duke ID

THYMYL-ACETATE

BIGG ID

Not Available

KNApSAcK ID

C00003065

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
Anti septic	33281	An agent that prevents or reduces the growth of microorganisms, such as bacteria, fungi, or viruses, to promote wound healing and prevent infection. Therapeutically, anti septics are used to treat minor cuts, scrapes, and burns, and are commonly applied topically to reduce the risk of infection and promote tissue repair. Key medical uses include wound care, surgical site preparation, and skin infection management.	DUKE
Carminative		An agent that prevents or relieves gas in the gastrointestinal tract, facilitating its expulsion and combating flatulence, commonly used to soothe digestive issues and alleviate symptoms of bloating and discomfort.	DUKE
Counterirritant		An agent that induces mild irritation or inflammation in one area to reduce discomfort and/or inflammation in another, often used to relieve pain, reduce swelling, and promote healing in conditions like arthritis, sprains, and strains.	DUKE
Irritant		An agent that causes slight inflammation or discomfort, stimulating a biological response. Therapeutically, it can be used to increase blood flow or stimulate healing. Key medical uses include treating wounds, skin conditions, and respiratory issues, such as congestion, by inducing a mild inflammatory response to promote recovery.	DUKE
Pesticide	25944	An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections.	DUKE
Rubefacient		A topical agent that causes skin redness by dilating capillaries and increasing blood circulation, used therapeutically to relieve pain, reduce inflammation, and promote healing in conditions such as arthritis and muscle strain.	DUKE