AFCDB: (+)-Borneol (FDB014580)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:21 UTC

Update date

2019-11-26 03:10:22 UTC

Primary ID

FDB014580

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(+)-Borneol

Description

(-)-Borneol, also known as L-borneol or linderol, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (-)-Borneol.

CAS Number

464-43-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	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	18.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H18O

IUPAC name

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

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+/m0/s1

InChI Key

DTGKSKDOIYIVQL-QXFUBDJGSA-N

Isomeric SMILES

CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

Classification

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:15394 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 77.87%; H 11.76%; O 10.37%	DFC
Melting Point	Mp 208°	DFC
Boiling Point	Bp 212°	DFC
Experimental Water Solubility	0.74 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	[a]20D +37.7 (c, 5 in EtOH)	DFC
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9500000000-d56079f73c4487b5c71c	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9100000000-17ec59e424e6bec05bff	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9100000000-1bb77820d7f610ff89a7	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-01ot-9700000000-30278d35f81e3cec5d61	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-0900000000-65191fef89b7904d2002	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9500000000-d56079f73c4487b5c71c	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9100000000-17ec59e424e6bec05bff	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9100000000-1bb77820d7f610ff89a7	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-01ot-9700000000-30278d35f81e3cec5d61	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-0900000000-65191fef89b7904d2002	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9500000000-d56079f73c4487b5c71c	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9100000000-17ec59e424e6bec05bff	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9100000000-1bb77820d7f610ff89a7	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-01ot-9700000000-30278d35f81e3cec5d61	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-0900000000-65191fef89b7904d2002	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9500000000-d56079f73c4487b5c71c	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9100000000-17ec59e424e6bec05bff	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-9100000000-1bb77820d7f610ff89a7	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-01ot-9700000000-30278d35f81e3cec5d61	Spectrum
GC-MS	(±)-Borneol, non-derivatized, GC-MS Spectrum	splash10-0002-0900000000-65191fef89b7904d2002	Spectrum
Predicted GC-MS	(±)-Borneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bt9-1900000000-561b837a8b44dbfaea56	Spectrum
Predicted GC-MS	(±)-Borneol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03k9-6930000000-42c843fe7b6dc6e988d9	Spectrum
Predicted GC-MS	(±)-Borneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(±)-Borneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(±)-Borneol, 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	splash10-052r-0900000000-7eaa92cdc2cb1dd17c33	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0900000000-fb1222abb6cef74eb083	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-2900000000-622438b8bd224a755c47	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-b64fc5b28acf2b8ce6ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-404830ee9ef93bfec2b8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fki-2900000000-5d8542e9c4643c74fa54	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fr-4900000000-c5fb0f5b567a4f9fada9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-090r-9400000000-3329d0b3e6f71527a4bc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1ab95ec8cd37ae806b10	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-4f86d6496a0b85050d5c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

15393

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35818

CRC / DFC (Dictionary of Food Compounds) ID

JPN73-E:JST32-Q

EAFUS ID

Not Available

Dr. Duke ID

D-BORNEOL|(+)-BORNEOL

BIGG ID

Not Available

KNApSAcK ID

C00011023

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1106071

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
convulsant			DUKE
emetic			DUKE
irritant			DUKE
perfume	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
pine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor	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.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

(+)-Borneol (FDB014580)

Structure for FDB014580 ((+)-Borneol)