Showing Compound p-Menthan-3-ol (FDB014502)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:18 UTC

Update date

2019-11-26 03:10:11 UTC

Primary ID

FDB014502

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

p-Menthan-3-ol

Description

p-Menthan-3-ol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on p-Menthan-3-ol.

CAS Number

1490-04-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Methyl-4-isopropyl-3-hydroxycyclohexane	HMDB
1-methyl-4-isopropyl-3-hydroxycyclohexane	biospider
2-Isopropyl-5-methylcyclohexanol	HMDB
3-Hydroxy-P-menthane	HMDB
3-Hydroxy-p-menthane	biospider
3-P-Menthanol	HMDB
3-p-Menthanol	biospider
3-P-Menthol	HMDB
3-p-menthol	biospider
4-Isopropyl-1-methylcyclohexan-3-ol	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.66	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	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	47.45 m³·mol⁻¹	ChemAxon
Polarizability	19.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H20O

IUPAC name

5-methyl-2-(propan-2-yl)cyclohexan-1-ol

InChI Identifier

InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

InChI Key

NOOLISFMXDJSKH-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C1CCC(C)CC1O

Average Molecular Weight

156.2652

Monoisotopic Molecular Weight

156.151415262

Classification

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclohexanol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

secondary alcohol (CHEBI:25187 )
p-menthane monoterpenoid (CHEBI:25187 )
a monoterpenol (CPD-4945 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Extracellular

Subcellular:

Biofluid and excreta:

Feces

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	0.42 mg/mL at 25 oC	WAKITA,K et al. (1986)
Isoelectric point	Not Available
Mass Composition	C 76.86%; H 12.90%; O 10.24%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	p-Menthan-3-ol, non-derivatized, GC-MS Spectrum	splash10-00ry-9000000000-1a50289cf86435b01727	Spectrum
GC-MS	p-Menthan-3-ol, non-derivatized, GC-MS Spectrum	splash10-000i-3900000000-081c83125641df212ef8	Spectrum
GC-MS	p-Menthan-3-ol, non-derivatized, GC-MS Spectrum	splash10-05gm-9100000000-8a126fba3de41f12e6be	Spectrum
GC-MS	p-Menthan-3-ol, non-derivatized, GC-MS Spectrum	splash10-00ry-9000000000-1a50289cf86435b01727	Spectrum
GC-MS	p-Menthan-3-ol, non-derivatized, GC-MS Spectrum	splash10-000i-3900000000-081c83125641df212ef8	Spectrum
GC-MS	p-Menthan-3-ol, non-derivatized, GC-MS Spectrum	splash10-05gm-9100000000-8a126fba3de41f12e6be	Spectrum
Predicted GC-MS	p-Menthan-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9600000000-fcf4b2a96455b111f889	Spectrum
Predicted GC-MS	p-Menthan-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06y9-9520000000-14606b3a7ce33696837b	Spectrum
Predicted GC-MS	p-Menthan-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-fc39fb91c62eb627e3af	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-5900000000-839aa9da0c06f6d09968	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avi-9200000000-e9b33e704445c7e908ec	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-3a700dc611fb070e6b45	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-5a80eb79e919e06fa63a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bti-7900000000-67a39bf95581e52cb931	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-fc39fb91c62eb627e3af	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-5900000000-839aa9da0c06f6d09968	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avi-9200000000-e9b33e704445c7e908ec	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-3a700dc611fb070e6b45	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-5a80eb79e919e06fa63a	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bti-7900000000-67a39bf95581e52cb931	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f6034c6a8245c68a37ac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-7efa42d43b7858e2c2ce	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-0900000000-b6eef0a7f66ac7e97e78	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mk-9800000000-bb8a9e58bdc61e2654e6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053e-9100000000-6405f7fe35f6f6bdc8c5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-fee5c7d55bf523973cbf	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

1216

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

1254

Pubchem Substance ID

Not Available

ChEBI ID

25187

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35765

CRC / DFC (Dictionary of Food Compounds) ID

JRL74-J:JRL74-J

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1310491

SuperScent ID

1254

Wikipedia ID

Menthol

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
camphoraceous	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
minty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference