Showing Compound (-)-trans-Pinocarveol (FDB014976)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:34 UTC

Update date

2019-11-26 03:11:03 UTC

Primary ID

FDB014976

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(-)-trans-Pinocarveol

Description

(-)-trans-Pinocarveol 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 (-)-trans-Pinocarveol.

CAS Number

547-61-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(-)-trans-2(10)-Pinen-3-ol	HMDB
(-)-trans-Pinocarveol	biospider
(1S)-(-)-trans-Pinocarveol	HMDB
(1S,3R,5S)-(-)-2(10)-Pinen-3-ol	HMDB
(±)-trans-Pinocarveol	PhytoBank
10-Pinen-3-ol	PhytoBank
2(10)-Pinen-3-ol	PhytoBank
2(10)-Pinen-3-ol, (1S,3R,5S)-(-)-	biospider
2(10)-Pinen-3-ol; (-)-trans-form	db_source
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol	PhytoBank

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	2.24	ALOGPS
logP	1.63	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.94	ChemAxon
pKa (Strongest Basic)	-1.5	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	45.17 m³·mol⁻¹	ChemAxon
Polarizability	17.88 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

C10H16O

IUPAC name

(1R,3S,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

InChI Identifier

InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m1/s1

InChI Key

LCYXQUJDODZYIJ-VGMNWLOBSA-N

Isomeric SMILES

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

Average Molecular Weight

152.2334

Monoisotopic Molecular Weight

152.120115134

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

Pinane monoterpenoid
Bicyclic 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	Bp1 72°	DFC
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 78.90%; H 10.59%; O 10.51%	DFC
Melting Point	Mp 5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(+)-trans-Pinocarveol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0019-3900000000-6606ecc9cd06a6da5bd7	Spectrum
Predicted GC-MS	(+)-trans-Pinocarveol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i9-9220000000-95de3481bb916ce84e4f	Spectrum
Predicted GC-MS	(+)-trans-Pinocarveol, 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	splash10-0f79-0900000000-6ff630040559510e3f1d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-0900000000-b911719eff5a3760007f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-0900000000-7dde3d5da047714de193	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-1384a080edbf08e60385	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-cce040d437e6c1eee01a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-0900000000-52674d0954f32b6b3004	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-c373c9eea3cebf186f53	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-c373c9eea3cebf186f53	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-5f1fa6e5001f7cc95671	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-88a021c06131e7896a30	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-0900000000-b40ea28a1af5b2c22f29	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-0900000000-50f9a6a23df6edc6a85c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

1013323

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

1201530

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36128

CRC / DFC (Dictionary of Food Compounds) ID

JRB55-G:JXP92-X

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00011040

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1384501

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
balsamic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fennel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.