ContaminantDB: TERPENE RESINS, NATURAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:09 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007617

Identification

Common Name

TERPENE RESINS, NATURAL

Class

Small Molecule

Description

A terpineol that is 1-menthene carrying a hydroxy substituent at position 4.

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-p-Menth-1-en-4-ol	ChEBI
1-Isopropyl-4-methylcyclohex-3-en-1-ol	ChEBI
1-Menthene-4-ol	ChEBI
1-Methyl-4-isopropyl-1-cyclohexen-4-ol	ChEBI
1-p-Menthen-4-ol	ChEBI
1-Para-menthen-4-ol	ChEBI
1-Terpinen-4-ol	ChEBI
4-Carvomenthenol	ChEBI
4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol	ChEBI
4-Methyl-1-isopropyl-3-cyclohexen-1-ol	ChEBI
alpha-Terpinen-4-ol	ChEBI
Terpene-4-ol	ChEBI
Terpin-4-en-1-ol	ChEBI
Terpinen-4-ol	ChEBI
Terpinene-4-ol	ChEBI
Terpinenol-4	ChEBI
Terpineol-4	ChEBI
a-Terpinen-4-ol	Generator
Α-terpinen-4-ol	Generator
1-Isopropyl-4-methyl-3-cyclohexen-1-ol	HMDB
4-Terpineol	HMDB
alpha -Terpinen-4-ol	HMDB
FEMA 2248	HMDB
Origanol	HMDB
p-Menth-1-en-4-ol	ChEBI
(R)-1-Isopropyl-4-methyl-3-cyclohexen-1-ol	MeSH

Chemical Formula

C₁₀H₁₈O

Average Molecular Mass

154.253 g/mol

Monoisotopic Mass

154.136 g/mol

CAS Registry Number

977092-25-3

IUPAC Name

4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol

Traditional Name

terpinen-4-ol

SMILES

CC(C)C1(O)CCC(C)=CC1

InChI Identifier

InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3

InChI Key

WRYLYDPHFGVWKC-UHFFFAOYSA-N

Chemical Taxonomy

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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:78884 )
terpineol (CHEBI:78884 )
Menthane monoterpenoids (C17073 )

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	2.5 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.33	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	20	ChemAxon
pKa (Strongest Basic)	-0.61	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	48.31 m³·mol⁻¹	ChemAxon
Polarizability	18.7 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)	splash10-006x-9100000000-575f0430fad8f36207fc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-022l-9500000000-3f2e9ea1f5b3757fe0ee	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9100000000-575f0430fad8f36207fc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-022l-9500000000-3f2e9ea1f5b3757fe0ee	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9200000000-dad36a705047932a9123	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01xc-9310000000-a2afa37a32f9557366b3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9300000000-2b45d3d3c266789085c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2900000000-675dc6e443ac10550c9f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-53271a36732e55f24c0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-6ab97f1e60330835e91d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-6900000000-04567bac2f7cdff17fbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-100r-9200000000-348297fc0a82a249f6ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-cf6571639c99834988f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-08b8295cc319afc2225c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gw0-8900000000-e34fafe0d516af6cb77f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000j-8900000000-442df4d2c1c1a44d9f26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0015-9300000000-08286b81fc833490c00b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d2fb56949f102920a8d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-317e3f90e7716a16fe35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9800000000-e9742125cfbf7b82348a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9200000000-42c59760ac8ce71b2738	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum