(+)-1(10),4-Cadinadiene (CED0157747)

Record Information

Version

1.0

Creation Date

2016-05-26 00:52:27 UTC

Update Date

2026-04-17 17:18:51 UTC

Accession Number

CHEM029029

Identification

Common Name

(+)-1(10),4-Cadinadiene

Class

Small Molecule

Description

(+)-1(10),4-Cadinadiene belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the chemical formula C15H24 and an average molecular weight of 204.36 g/mol. It is found in or released from 17 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. In the food, food processing and cookware sector, it is linked to food contact materials, food packaging, the preparation of wort, and the preparation of wine or sparkling wine. It is also found in textiles, leather and furnishings, specifically in synthetic textiles as well as carpets and rugs. Additionally, the compound is present in medical devices within the healthcare, pharmaceuticals and veterinary products sector, and it is used as lubricants in both industrial manufacturing and chemical processing as well as the energy, oil and gas sectors. Two more sectors have also been recorded as sources. Recorded routes of exposure for (+)-1(10),4-Cadinadiene include inhalation, oral, and touch.

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1S,8AR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene	ChEBI
(1S,8AR)-delta-cadinene	ChEBI
delta-Amorphene	ChEBI
delta-Cadinene	ChEBI
(+)-delta-Cadinene	Kegg
(1S,8AR)-δ-cadinene	Generator
Δ-amorphene	Generator
Δ-cadinene	Generator
(+)-Δ-cadinene	Generator
(+)-1S,8AR-cadina-1(10),4-diene	HMDB
(+)-D-Cadinene	HMDB
1,2,3,5,6,8a-hexahydro-4,7-Dimethyl-1-(1-methylethyl)-(1S,8ar)-naphthalene	HMDB
D-Cadinene	HMDB
Cadina-1(10),4-diene	PhytoBank
(±)-delta-Cadinene	PhytoBank
(±)-δ-Cadinene	PhytoBank
Dysoxylonene	PhytoBank
Dysoxylonen	PhytoBank
delta-Cardinene	PhytoBank
δ-Cardinene	PhytoBank

Chemical Formula

C₁₅H₂₄

Average Molecular Mass

204.357 g/mol

Monoisotopic Mass

204.188 g/mol

CAS Registry Number

483-76-1

IUPAC Name

(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene

Traditional Name

delta-cadinene

SMILES

[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C

InChI Identifier

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1

InChI Key

FUCYIEXQVQJBKY-ZFWWWQNUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cadinene (CHEBI:15385 )
Cadinane sesquiterpenoids (C06394 )
Cadinanes (C06394 )
Cadinane sesquiterpenoids (LMPR0103330001 )

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	0.042 g/L	ALOGPS
logP	4.92	ALOGPS
logP	4.4	ChemAxon
logS	-3.7	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	68.33 m³·mol⁻¹	ChemAxon
Polarizability	26.34 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-03e9-4910000000-d866d006ef5edc06b50d	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-03e9-4910000000-d866d006ef5edc06b50d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-01p2-2900000000-7e0e6d0a32506b6eb933	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	splash10-0a4i-0490000000-85ec97b8032d4370cfe0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bta-2920000000-51a0b00ff6967440ef07	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02bk-5900000000-d0bfeebca8e74869b58e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-fe8dc7c5f863461e974f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0190000000-55a43b599b1e9bc5b16a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0h2s-0910000000-6ad78804a6c28a720abf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0490000000-5d5cdcbbeb2b24c28701	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0c01-3930000000-6aa320f1e378f197caf2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-011ac33d2677c648ab89	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, H₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, H₂O, predicted)	Not Available	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
3091.0	Log mg/kg	[1700:5500]	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
494	Food contact materials	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
562	Pipe Accessories	Household cleaning & consumer products	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	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	825.28
Click to view 3D structure	Pyruvate kinase PKM	P52480	Mus musculus	Predicted (SEA)	1.40129
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	878.451
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit beta-2	P47870	Humans	Predicted (SEA)	7.00643
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	855.407
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	1528.26
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	220.78
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q7Z2W7	Humans	Predicted (SEA)	272.939
Click to view 3D structure	Heat sensitive channel TRPV3	Q4QYD9	Rattus norvegicus	Predicted (SEA)	2.72472
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	1935.8
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	6113.66
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	6033.31
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q8R455	Rattus norvegicus	Predicted (SEA)	383.875
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7052.44
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	6540.19
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7542.66
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	2823.36
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	1555.58
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	7139.47
Click to view 3D structure	Eukaryotic elongation factor 2 kinase	P70531	Rattus norvegicus	Predicted (SEA)	39.9366
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7146.09
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	7418.95
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	6446.69
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7635.69
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7697.03