Showing Compound (+)-Myrtenyl formate (FDB015598)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:56 UTC

Update date

2019-11-26 03:11:54 UTC

Primary ID

FDB015598

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(+)-Myrtenyl formate

Description

(+)-Myrtenyl formate 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 (+)-Myrtenyl formate.

CAS Number

72928-52-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(+)-Myrtenyl formate	manual
(+)-Myrtenyl formic acid	Generator
(7,7-Dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl formate	HMDB
FEMA 3405	HMDB
Myrtenyl formate	HMDB
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formic acid	Generator

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	3.27	ALOGPS
logP	1.91	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.16 m³·mol⁻¹	ChemAxon
Polarizability	20.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H16O2

IUPAC name

{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate

InChI Identifier

InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3

InChI Key

QHPJGDWWLWJMPM-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)C2CC1C(COC=O)=CC2

Average Molecular Weight

180.2435

Monoisotopic Molecular Weight

180.115029756

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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 93-97°	DFC
Charge	Not Available
Density	d20 1.01	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.30%; H 8.95%; O 17.75%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -55 (c, 1.5 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	(+)-Myrtenyl formate, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-3fdb69148a6dde9d4d4e	Spectrum
GC-MS	(+)-Myrtenyl formate, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-3fdb69148a6dde9d4d4e	Spectrum
Predicted GC-MS	(+)-Myrtenyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00a6-9800000000-ef0d5c689992d27305fe	Spectrum
Predicted GC-MS	(+)-Myrtenyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(+)-Myrtenyl formate, 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	splash10-001r-0900000000-067386f581c4610a4270	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-0f6ffa626b2c6de7136b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001r-9500000000-4dca13820ac5a18055b6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-aec045f68d257b956bfe	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fbc-2900000000-fe5b625bb9cf3891bf5c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xu-3900000000-32c507f1312db92ecec9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-0900000000-8bd2c51b1c9373c0898a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-8900000000-b038eb63282e9a2b08e6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gc4-1900000000-a37695b426dd68dbb5c2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-265cb870a5c5c22ae6d5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-f6311251338e023b661e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-fd3250412d66b4a0b701	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4934572

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6429195

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36669

CRC / DFC (Dictionary of Food Compounds) ID

JGW26-A:KDS09-T

EAFUS ID

1759

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1436271

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
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine	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.