ContaminantDB: (+)-Borneol

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:20:55 UTC

Update Date

2016-11-09 01:18:56 UTC

Accession Number

CHEM029698

Identification

Common Name

(+)-Borneol

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R,2S,4R)-(+)-Borneol	ChEBI
(1R,2S,4R)-Borneol	ChEBI
(1R-endo)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol	ChEBI
Borneocamphor	ChEBI
D-Borneol	ChEBI
endo-2-Bornanol	ChEBI
Sumatra camphor	ChEBI
Borneol	MeSH
Isoborneol	MeSH
Isoborneol, (1R-endo)-isomer	MeSH
Isoborneol, (1R-exo)-isomer	MeSH
Isoborneol, (1S-endo)-isomer	MeSH
Isoborneol, (1S-exo)-isomer	MeSH
Isoborneol, (endo)-isomer	MeSH
Isoborneol, (endo-(+-))-isomer	MeSH
Isoborneol, (exo)-isomer	MeSH
(+)-(2S)-Borneol	PhytoBank
(+)-2-Borneol	PhytoBank
(+)-Borneol	PhytoBank
(+)-endo-Borneol	PhytoBank
(1R)-(+)-Borneol	PhytoBank
(1R)-endo-Borneol	PhytoBank
(1R,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol	PhytoBank
d-(+)-Borneol	PhytoBank
(±)-Borneol	PhytoBank
2-Borneol	PhytoBank
2-endo-Bornyl alcohol	PhytoBank
dl-Borneol	PhytoBank
endo-(±)-Bornan-2-ol	PhytoBank
endo-2-Hydroxy-1,7,7-trimethylnorbornane	PhytoBank
endo-Borneol	PhytoBank
Camphol	PhytoBank

Chemical Formula

C₁₀H₁₈O

Average Molecular Mass

154.253 g/mol

Monoisotopic Mass

154.136 g/mol

CAS Registry Number

464-43-7

IUPAC Name

(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

Traditional Name

(+)-borneol

SMILES

[H][C@]1(O)C[C@@]2([H])CC[C@]1(C)C2(C)C

InChI Identifier

InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1

InChI Key

DTGKSKDOIYIVQL-WEDXCCLWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

borneol (CHEBI:15393 )

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	0.8 g/L	ALOGPS
logP	2.83	ALOGPS
logP	1.99	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-0.78	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	45.31 m³·mol⁻¹	ChemAxon
Polarizability	18.47 Å³	ChemAxon
Number of Rings	2	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 - GC-EI-Q (Non-derivatized)	splash10-0002-9100000000-9d4f533b5d9cf6146f3e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-7eaa92cdc2cb1dd17c33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0900000000-fb1222abb6cef74eb083	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-2900000000-622438b8bd224a755c47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-b64fc5b28acf2b8ce6ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-404830ee9ef93bfec2b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fki-2900000000-5d8542e9c4643c74fa54	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

C00011023

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

15393

PubChem Compound ID

6552009

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(+)-Borneol (CHEM029698)

Structure for CHEM029698: (+)-Borneol