(+/-)-alpha-Thujene (CED0005970)

Record Information

Version

1.0

Creation Date

2016-05-25 21:14:38 UTC

Update Date

2026-08-18 01:48:00 UTC

Accession Number

CHEM023705

Identification

Common Name

(+/-)-alpha-Thujene

Class

Small Molecule

Description

(+/-)-alpha-Thujene is an organic compound with the formula C10H16 and an average molecular weight of 136.23 g/mol. (+/-)-alpha-Thujene belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. The compound is found in or released from 15 recorded sources across various sectors. Within household cleaning and consumer products, it is associated with soap detergents, cigar cigarettes, pipe accessories, non electric simulated smoking devices, and other smoking requisites. In the context of food, food processing and cookware, it is linked to the treatment of hops, fermentation processes for beer, and the preparation of wort, vinegar, wine, or sparkling wine. Additionally, the compound is found in electrical and electronic equipment, specifically in electrically stimulated smoking devices, electric switches, and fixed capacitors and their manufacture.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene	ChEBI
5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-ene	ChEBI
alpha-Thuiene	ChEBI
alpha-Thujen	ChEBI
Origanene	ChEBI
a-Thuiene	Generator
Α-thuiene	Generator
a-Thujen	Generator
Α-thujen	Generator
(-)-alpha-Thujene	HMDB
(1R,5S)-2-Methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene	HMDB
(1R,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-ene	HMDB
(1R,5S)-Thuj-2-ene	HMDB
alpha-Thujene	MeSH, HMDB
a-Thujene	Generator
Α-thujene	Generator
(+/-)-a-thujene	Generator
(+/-)-α-thujene	Generator

Chemical Formula

C₁₀H₁₆

Average Molecular Mass

136.234 g/mol

Monoisotopic Mass

136.125 g/mol

CAS Registry Number

2867-05-2

IUPAC Name

2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene

Traditional Name

α-thujene

SMILES

CC(C)C12CC1C(C)=CC2

InChI Identifier

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

InChI Key

KQAZVFVOEIRWHN-UHFFFAOYSA-N

Chemical Taxonomy

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

thujene (CHEBI:50031 )
a monoterpenoid (CPD-4894 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	4.07	ALOGPS
logP	2.8	ChemAxon
logS	-2.9	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	44.72 m³·mol⁻¹	ChemAxon
Polarizability	17.36 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9300000000-f6696ae21eb8259685e8	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-e173719ed4c85f788fe7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-5900000000-350505d1c320ef715816	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pe9-9100000000-cf24b60e46aa0956706e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-b9baf692878a51dd015b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-3ce9abf1e237066f2652	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-5900000000-6d7bb48e804a65f8fa43	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-a013b4ae27f975ab5621	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-a013b4ae27f975ab5621	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-9800000000-68cde2f9eedb4de0d0d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-9200000000-4730e1cc8432211be710	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0016-9300000000-993ebab2ed43e04e245d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9200000000-425d5ed9f546e1c10502	Not Available	View Spectrum
MS	MS Spectrum	splash10-0006-9000000000-6db7463ab930e173a5fb	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2730.0	Log mg/kg	[1500:4900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Eukaryotic elongation factor 2 kinase	P70531	Rattus norvegicus	Predicted (SEA)	13.7015
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	6685.92
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	3937.85
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7468.47
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7537.91
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	7427.75
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	7668.3
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	7630.16
Click to view 3D structure	Beta-1 adrenergic receptor	P18090	Rattus norvegicus	Predicted (SEA)	4790.61
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7495.17
Click to view 3D structure	Nuclear hormone receptor isoform A	A0A0K0EQJ4	Strongyloides stercoralis	Predicted (SEA)	176.796
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	7451.57
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	3706.17
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	7621.13
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	7742.65
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	7741.79
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	7696.49
Click to view 3D structure	Sorbitol dehydrogenase	P27867	Rattus norvegicus	Predicted (SEA)	802.625
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	7602.83
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	7739.77
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	7737.82
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	6018.21
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	5641.27
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	7704.74
Click to view 3D structure	Beta-2 adrenergic receptor	Q28044	Bos taurus	Predicted (SEA)	1346.64