Showing Compound (+)-4(10)-Thujene (FDB014908)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:32 UTC

Update date

2019-11-26 03:10:54 UTC

Primary ID

FDB014908

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(+)-4(10)-Thujene

Description

(-)-Sabinene, also known as (1S,5S)-sabinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (-)-sabinene is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on (-)-Sabinene.

CAS Number

2009-00-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
(1S,5S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hexane	ChEBI
(1S,5S)-Sabinene	ChEBI
(-)-Sabinene	HMDB
(1S,5S)-4-Methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane	HMDB
(1S,5S)-Thuj-4(10)-ene	HMDB
(-)-4(10)-Thujene	HMDB
(1S,5S)-(-)-Sabinene	HMDB
(1S,5S)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane	HMDB
1-Isopropyl-4-methylenebicyclo[3.1.0]hexane	HMDB
4(10)-Thujene	HMDB
4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane	HMDB
Sabenene	HMDB
Sabinen	HMDB
Sabinene	HMDB
(+)-4(10)-Thujene	manual
(+)-Sabinene	biospider
(1R,5R)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane	manual
(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane	manual
(1R,5R)-Sabinene	ChEBI
(1R,5R)-thuj-4(10)-ene	manual
D-Sabinene	manual

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	3.04	ALOGPS
logP	2.86	ChemAxon
logS	-3.3	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	43.65 m³·mol⁻¹	ChemAxon
Polarizability	17.25 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

C10H16

IUPAC name

(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane

InChI Identifier

InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1

InChI Key

NDVASEGYNIMXJL-UWVGGRQHSA-N

Isomeric SMILES

CC(C)[C@]12C[C@H]1C(=C)CC2

Average Molecular Weight

136.234

Monoisotopic Molecular Weight

136.125200512

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
Thujane monoterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

sabinene (CHEBI:50028 )
Bicyclic monoterpenoids (LMPR0102120035 )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 88.16%; H 11.84%	DFC
Melting Point	Not Available
Boiling Point	Bp160 163-165°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	[a]D +95 (c, 20 in CCl4)	DFC
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(-)-4(10)-Thujene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-43ee0b8daa63f9fb31f9	Spectrum
Predicted GC-MS	(-)-4(10)-Thujene, 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-1900000000-3136e5a49973e2d4b9b9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5900000000-ae57d4f53c8a796d6183	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7i-9100000000-638e2949ce61df63a67f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-360eebc69f988d8437b9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-f19e62bab67672d01172	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-5900000000-3caad63de3717d5084eb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0007-9200000000-9b768262d1cb11f6f1e4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0016-9300000000-1b1afd2ab94c87902ffa	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-c6988a878e76669ec23d	2021-09-23	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-a013b4ae27f975ab5621	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-8900000000-e2c494c1ae77db4c3c52	2021-09-24	View Spectrum