Showing Compound (-)-Isoborneol (FDB014581)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:21 UTC

Update date

2015-07-20 23:09:05 UTC

Primary ID

FDB014581

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(-)-Isoborneol

Description

(-)-Isoborneol 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 significant number of articles have been published on (-)-Isoborneol.

CAS Number

10334-13-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(-)-(2R)-Isoborneol	HMDB
(-)-Bornan-2-exo-ol	HMDB
(-)-Isoborneol	HMDB
(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol	HMDB
(R,R,R)-(-)-Isoborneol	HMDB
(±)-Isoborneol	PhytoBank
2-exo-Bornyl alcohol	HMDB
b-Camphol	db_source
Borneol	MeSH, HMDB
dl-Isoborneol	PhytoBank

Showing 1 to 10 of 23 entries

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	18.43 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

(1R,2R,4R)-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+/m1/s1

InChI Key

DTGKSKDOIYIVQL-MRTMQBJTSA-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

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 77.87%; H 11.76%; O 10.37%	DFC
Melting Point	Mp 212° (sealed tube)	DFC
Optical Rotation	[a]20D -32.3 (MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Isoborneol, non-derivatized, GC-MS Spectrum	splash10-0005-9200000000-66a44698625f85db99da	Spectrum
Predicted GC-MS	Isoborneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bt9-1900000000-561b837a8b44dbfaea56	Spectrum
Predicted GC-MS	Isoborneol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03k9-6930000000-42c843fe7b6dc6e988d9	Spectrum
Predicted GC-MS	Isoborneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-1900000000-5ca1187f552ff564ef4c	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-3900000000-4d9d1609f8db2aa45226	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-000i-5900000000-96b6c2a93a81f990e5cd	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-000j-9800000000-e59940adf942eacbdd0e	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-001a-9500000000-c53784fc1bb63df575f0	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0012-9300000000-7bb32334950aa43e174d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-000t-9200000000-b624a408fde0b0b95fc3	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-000t-9000000000-dd98da52ad93c01d83a2	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-000t-9000000000-cfdbe937662b3a812a63	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-00l2-9000000000-367cf23b451dbe854746	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-017i-9000000000-fe79ebe8bd77394af3a0	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, positive	splash10-0693-9000000000-b08ed9d6f97e835191b9	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, positive	splash10-05r3-9000000000-d0231d31055bf6da8fc4	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-000t-9000000000-12d91b5ab3379725f8a3	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-014i-9000000000-fb41d95361a6747c1394	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-014i-9000000000-59ba5428676cdc8984e3	2020-07-22	View Spectrum
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	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-090r-9400000000-3329d0b3e6f71527a4bc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1ab95ec8cd37ae806b10	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4882019

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6321405

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35819

CRC / DFC (Dictionary of Food Compounds) ID

JPN73-E:JST35-T

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00011022

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

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

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (-)-Isoborneol (FDB014581)

Structure for FDB014581 ((-)-Isoborneol)