Showing Compound (+)-beta-Phellandrene (FDB021861)

Record Information

Version

1.0

Creation date

2011-06-09 23:28:35 UTC

Update date

2019-11-26 03:20:59 UTC

Primary ID

FDB021861

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(+)-beta-Phellandrene

Description

(+)-beta-Phellandrene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Thus, (+)-beta-phellandrene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (+)-beta-Phellandrene.

CAS Number

6153-16-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(+)-b-Phellandrene	Generator
(+)-beta-Phellandrene	manual
(+)-p-Mentha-1(7),2-diene	ChEBI
(+)-Β-phellandrene	Generator
(+)-β-phellandrene	Generator
(-)-b-Phellandrene	Generator
(-)-P-Mentha-1(7),2-diene	HMDB
(-)-Β-phellandrene	Generator
(3R)-3-Isopropyl-6-methylenecyclohexene	HMDB
(4R)-P-Mentha-1(7),2-diene	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.26	ChemAxon
logS	-3.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.75 m³·mol⁻¹	ChemAxon
Polarizability	17.22 Å³	ChemAxon
Number of Rings	1	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

C10H16

IUPAC name

(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene

InChI Identifier

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1

InChI Key

LFJQCDVYDGGFCH-JTQLQIEISA-N

Isomeric SMILES

[H][C@]1(CCC(=C)C=C1)C(C)C

Average Molecular Weight

136.234

Monoisotopic Molecular Weight

136.125200512

Classification

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

beta-phellandrene (CHEBI:53 )
Menthane monoterpenoids (C09877 )
Cyclic monoterpenes (C09877 )
Menthane monoterpenoids (LMPR0102090022 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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 88.16%; H 11.84%	DFC
Melting Point	Bp 171-172°	DFC
Optical Rotation	[a]D +75	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9100000000-e24239e4ab38fb2abd26	2015-03-01	View Spectrum
Predicted GC-MS	(-)-beta-Phellandrene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-713c1b25c4555f3e77f2	Spectrum
Predicted GC-MS	(-)-beta-Phellandrene, 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	splash10-000i-2900000000-f7f288db31b30052203d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9600000000-48905d36448ddbdd3f79	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9100000000-344480f8a40ee3d9f098	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-2950ad058f77d7bc9f76	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-2146d0245e5c9841d77b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-7900000000-7c7a8d3355c299f4c547	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-240ec64fc20c6bf382ba	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-e2fc12c61b510c2b91a0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000m-9500000000-d031cd9010fdf4f6493d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9000000000-de55c3652434eddf0c78	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9000000000-bc41a7ccf7c0983ef353	2021-09-24	View Spectrum