ContaminantDB: BETA-CARYOPHYLLENE OXIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:57:35 UTC

Update Date

2016-11-09 01:09:28 UTC

Accession Number

CHEM005042

Identification

Common Name

BETA-CARYOPHYLLENE OXIDE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Caryophyllene oxide	Kegg
beta-Caryophyllene oxide	MeSH
(-)-Caryophyllene oxide	PhytoBank
(-)-Epoxydihydrocaryophyllene	PhytoBank
(-)-beta-Caryophyllene epoxide	PhytoBank
(-)-β-Caryophyllene epoxide	PhytoBank
(-)-beta-Caryophyllene oxide	PhytoBank
(-)-β-Caryophyllene oxide	PhytoBank
4beta,5alpha-Epoxycaryophyllene	PhytoBank
4β,5α-Epoxycaryophyllene	PhytoBank
6,7-Epoxy-3(15)-caryophyllene	PhytoBank
Caryophyllene 4beta,5alpha-epoxide	PhytoBank
Caryophyllene 4β,5α-epoxide	PhytoBank
Caryophyllene 4beta,5alpha-oxide	PhytoBank
Caryophyllene 4β,5α-oxide	PhytoBank
Caryophyllene epoxide	PhytoBank
trans-Caryophyllene oxide	PhytoBank
beta-Caryophyllene epoxide	PhytoBank
β-Caryophyllene epoxide	PhytoBank
β-Caryophyllene oxide	PhytoBank
beta-Caryophyllene-4beta,5alpha-epoxide	PhytoBank
beta-Caryophyllene-4β,5α-epoxide	PhytoBank
4,5-Caryophyllene oxide	PhytoBank

Chemical Formula

C₁₅H₂₄O

Average Molecular Mass

220.356 g/mol

Monoisotopic Mass

220.183 g/mol

CAS Registry Number

1139-30-6

IUPAC Name

(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane

Traditional Name

(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane

SMILES

[H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2

InChI Identifier

InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1

InChI Key

NVEQFIOZRFFVFW-RGCMKSIDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Caryophyllane sesquiterpenoid
Sesquiterpenoid
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

epoxide (CHEBI:67818 )
Caryophyllane sesquiterpenoids (C16908 )

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	0.007 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.62	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.21 m³·mol⁻¹	ChemAxon
Polarizability	26.46 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
GC-MS	GC-MS Spectrum - GC-EI-Q (Non-derivatized)	splash10-0006-9400000000-9a6b09068a36c82b5822	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-00di-2960000000-f7b70b824dbbcfd56037	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-00di-2980000000-dfb6aa501357ff0a0d2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0kmj-2960000000-160a69cddcceaa4f52c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0kmj-2950000000-b35d30d4ea970d78410f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0kmj-2950000000-8a87c5152ed2a1ae890d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0kmj-2950000000-d39a843309535799a68c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-0kmj-2930000000-574c59f35ddc3bb790eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0ac1-3910000000-5c2c3565194d3ef7629c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-0a5a-4900000000-51f25d5e18143f5e4664	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-0apj-8900000000-fa5ed581ae81aec72a03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, positive	splash10-0apm-9500000000-8e940a7f31be832a2103	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, positive	splash10-0aru-9300000000-595cf97ba69a57bc5073	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 25V, positive	splash10-0ar3-9300000000-9790832083f9a9c3e2b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, positive	splash10-0ar3-9300000000-2700b60615166735a19e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0udi-1940000000-676e73fe8994c6653dab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0aor-0900000000-0cde17272d4e4c32edff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-014i-0900000000-6cc959b269a7742e56e8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0006-9000000000-3ff4ad7c215580405f3d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-052b-1900000000-c435c9aaea08d1f7fc72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-f8f0be1391f197a799e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2490000000-b170ea814d2dfe6a3894	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9400000000-360184833a6200ab035e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-0c846f045345079a830d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1190000000-c8390951524f03b71269	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdi-8930000000-6906b65254e00eb83985	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00012483

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

1742210

Kegg Compound ID

C16908

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

BETA-CARYOPHYLLENE OXIDE (CHEM005042)

Structure for CHEM005042: BETA-CARYOPHYLLENE OXIDE