ContaminantDB: BETA-CARYOPHYLLENE ALCOHOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:57:33 UTC

Update Date

2016-11-09 01:09:28 UTC

Accession Number

CHEM005038

Identification

Common Name

BETA-CARYOPHYLLENE ALCOHOL

Class

Small Molecule

Description

beta-Caryophyllene alcohol is found in citrus. beta-Caryophyllene alcohol is a constituent of grapefruit juice, pimento berry, Korean chamchwi and the essential oils of Palmarosa, peppermint, clove, hop, pepper, bergamot and Sicilian sumac fruit (Rhus coriaria). beta-Caryophyllene alcohol is a flavouring ingredient either alone or together with a-Caryophyllene alcohol KFS99-I.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
b-Caryophyllene alcohol	Generator
Β-caryophyllene alcohol	Generator
4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-ol	MeSH
Caryolan-1-ol	MeSH
4,4,8-Trimethyl-tricyclo(6.3.1.02,5)dodecan-1-ol	HMDB
4,4,8-trimethyltricyclo[6.3.1.02,5]Dodecan-1-ol, 9ci	HMDB
Caryophyllenol	HMDB
beta-Caryophyllene alcohol	MeSH

Chemical Formula

C₁₅H₂₆O

Average Molecular Mass

222.366 g/mol

Monoisotopic Mass

222.198 g/mol

CAS Registry Number

472-97-9

IUPAC Name

4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol

Traditional Name

4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol

SMILES

CC1(C)CC2C1CCC1(C)CCCC2(O)C1

InChI Identifier

InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3

InChI Key

FUQAYSQLAOJBBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Cyclic alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-13787 )

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	0.0093 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.43	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-0.19	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	0	ChemAxon
Refractivity	66.5 m³·mol⁻¹	ChemAxon
Polarizability	27.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tf-3920000000-b68753a0c64ca8112abc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0v7r-5290000000-2abb69265dc4b41e9d83	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0090000000-f722d04da4e967382a9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-1290000000-68742d2f6dacdd03ba4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054x-8910000000-6d5494cbf7239c6a6288	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-df53e329d8b4cb321660	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-78f3f8caa5d303c302f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3950000000-68721e6a300ef023c3c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1290000000-b8ad223195b98618f733	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ac0-9660000000-c0162b1be56a39c1cd11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l6-9100000000-768051f4547352e86ab4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037066

FooDB ID

FDB016050

Phenol Explorer ID

Not Available

KNApSAcK ID

C00021969

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

55073

ChEBI ID

Not Available

PubChem Compound ID

61125

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

BETA-CARYOPHYLLENE ALCOHOL (CHEM005038)

Structure for CHEM005038: BETA-CARYOPHYLLENE ALCOHOL