Showing Compound alpha-Caryophyllene alcohol (FDB015669)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:59 UTC

Update date

2019-11-26 03:12:01 UTC

Primary ID

FDB015669

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Caryophyllene alcohol

Description

alpha-Caryophyllene alcohol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review a significant number of articles have been published on alpha-Caryophyllene alcohol.

CAS Number

4586-22-5

Structure

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

Synonyms

Synonym	Source
a-Caryophyllene alcohol	Generator
Α-caryophyllene alcohol	Generator
11-Apollanol	HMDB
alpha-Caryophyllenol	HMDB
Apollanol	HMDB
decahydro-2,2,4,8-Tetramethyl-4,8-methanoazulen-9-ol, 9ci	HMDB
α-caryophyllene alcohol	biospider
α-caryophyllenol	biospider
alpha-Caryophyllene alcohol	biospider
Decahydro-2,2,4,8-tetramethyl-4,8-methanoazulen-9-ol, 9CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.47	ALOGPS
logP	3.44	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-0.3	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	66.13 m³·mol⁻¹	ChemAxon
Polarizability	27.22 Å³	ChemAxon
Number of Rings	3	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

C15H26O

IUPAC name

(1R,2S,6R,7S)-1,4,4,7-tetramethyltricyclo[5.3.1.0²,⁶]undecan-11-ol

InChI Identifier

InChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12?,14+,15-

InChI Key

MJYUBUQHKCAJQR-YABAYLBRSA-N

Isomeric SMILES

[H][C@]12CC(C)(C)C[C@@]1([H])[C@]1(C)CCC[C@@]2(C)C1O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

Classification

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Substituents

Cyclic alcohol
Secondary alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 81.02%; H 11.78%; O 7.19%	DFC
Melting Point	Mp 118.5-119.5°	DFC
Boiling Point	Bp10 143-152°	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

Type	Description	Splash Key	View
Predicted GC-MS	alpha-Caryophyllene alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002b-9720000000-daf56662e45c5520818b	Spectrum
Predicted GC-MS	alpha-Caryophyllene alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ba-9170000000-b5608b5b44eacb1e2547	Spectrum
Predicted GC-MS	alpha-Caryophyllene alcohol, 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	splash10-0ab9-0090000000-a4df5da790dd916ac28a	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-2090000000-cf105854a27aa518742e	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9400000000-8bb9051b916e9d8da986	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-f4c0ac8a82821f9d7612	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-1317382ed4525fb8c705	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-2490000000-3ab976d1f9775158fc42	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0290000000-cb4f65b8c57f5a11b28b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fs-6980000000-df79cb4e7cd0d25233d8	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9200000000-342be61e184368437703	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum

NMR

Not Available

External Links

ChemSpider ID

454619

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

521185

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36732

CRC / DFC (Dictionary of Food Compounds) ID

KFS99-I:KFS99-I

EAFUS ID

557

Dr. Duke ID

CARYOPHYLLENE-ALCOHOL

BIGG ID

Not Available

KNApSAcK ID

C00021968

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

4586-22-5

GoodScent ID

rw1014771

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
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
earth	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.