(-)-4(10)-Thujene (CED0089869)

Record Information

Version

1.0

Creation Date

2016-05-26 00:46:29 UTC

Update Date

2026-04-06 01:34:28 UTC

Accession Number

CHEM028886

Identification

Common Name

(-)-4(10)-Thujene

Class

Small Molecule

Description

(-)-4(10)-Thujene is an organic compound with the chemical formula C10H16 and an average molecular weight of 136.23 g/mol. (-)-4(10)-Thujene belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound is found in or released from 13 recorded sources across several diverse sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. It is found in the textiles, leather and furnishings sector, specifically in carpets, rugs, and synthetic textiles. Other recorded sources include food packaging from the food, food processing and cookware sector, as well as medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, it is found in lubricants within both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, along with one further sector. Recorded exposure routes for (-)-4(10)-Thujene include touch, oral, and inhalation.

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

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

Synonyms

Value	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

Chemical Formula

C₁₀H₁₆

Average Molecular Mass

136.234 g/mol

Monoisotopic Mass

136.125 g/mol

CAS Registry Number

10408-16-9

IUPAC Name

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

Traditional Name

(-)-sabinene

SMILES

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

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

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

sabinene (CHEBI:50028 )
Bicyclic monoterpenoids (LMPR0102120035 )

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	0.064 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9300000000-43ee0b8daa63f9fb31f9	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-1900000000-3136e5a49973e2d4b9b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-5900000000-ae57d4f53c8a796d6183	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a7i-9100000000-638e2949ce61df63a67f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-360eebc69f988d8437b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-f19e62bab67672d01172	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014r-5900000000-3caad63de3717d5084eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9200000000-9b768262d1cb11f6f1e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0016-9300000000-1b1afd2ab94c87902ffa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-c6988a878e76669ec23d	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-8900000000-e2c494c1ae77db4c3c52	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
3244.0	Log mg/kg	[1800:5800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
120	Wires and cables	Electrical & Electronic Equipment	Not Available
121	Printed circuit boards	Electrical & Electronic Equipment	Not Available
125	Batteries	Electrical & Electronic Equipment	Not Available
130	Semiconductors	Electrical & Electronic Equipment	Not Available
138	Lubricants	Energy, oil & gas	Not Available
147	Food packaging	Food, food processing & cookware	Not Available
174	Lubricants	Industrial manufacturing & chemical processing	Not Available
234	Medical devices	Healthcare, pharmaceuticals & veterinary products	Not Available
451	Carpets and Rugs	Textiles, leather & furnishings	Not Available
454	Synthetic textiles	Textiles, leather & furnishings	Not Available
490		Personal care & cosmetics	Not Available
492	Cell phones	Electrical & Electronic Equipment	Not Available
493	Capacitors	Electrical & Electronic Equipment	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	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Vitamin D3 receptor	O42392	Gallus gallus	Predicted (SEA)	13.3901
Click to view 3D structure	Vitamin D3 receptor	P13053	Rattus norvegicus	Predicted (SEA)	14.7135
Click to view 3D structure	Vitamin D3 receptor	A3RGC1	Sus scrofa	Predicted (SEA)	15.5698
Click to view 3D structure	Vitamin D-binding protein	P02774	Humans	Predicted (SEA)	15.5698
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	7353.79
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	3122.07
Click to view 3D structure	Eukaryotic elongation factor 2 kinase	P70531	Rattus norvegicus	Predicted (SEA)	57.3749
Click to view 3D structure	NACHT, LRR and PYD domains-containing protein 3	Q96P20	Humans	Predicted (SEA)	3936.45
Click to view 3D structure	Vitamin D3 receptor A	Q9PTN2	Danio rerio	Predicted (SEA)	14.5578
Click to view 3D structure	Vitamin D3 receptor	Q28037	Bos taurus	Predicted (SEA)	15.1806
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	7389.29
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	6983.54
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	7199.42
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7748.1
Click to view 3D structure	Nuclear hormone receptor isoform A	A0A0K0EQJ4	Strongyloides stercoralis	Predicted (SEA)	176.796
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	6685.54
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7721.86
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7710.26
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7770.13
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	7478.35
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	7338.07
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	7682.86
Click to view 3D structure	Vitamin D3 receptor	P48281	Mus musculus	Predicted (SEA)	19.9294
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	7731.52