1-Phenyl-1,3,3-trimethylindane (CED0171426)

Record Information

Version

1.0

Creation Date

2016-06-03 11:25:29 UTC

Update Date

2026-08-20 00:17:37 UTC

Accession Number

CHEM043906

Identification

Common Name

1-Phenyl-1,3,3-trimethylindane

Class

Small Molecule

Description

1-Phenyl-1,3,3-trimethylindane belongs to the indanes, a class of benzenoids within the organic compounds. This compound has the chemical formula C18H20 and an average molecular weight of 236.36 g/mol. It is utilized industrially as a fragrance. The substance has been identified in four recorded sources, including drinking water, indoor air, food contact materials, and fixed capacitors and their manufacture. Exposure to 1-phenyl-1,3,3-trimethylindane may occur through inhalation, oral intake, or touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀

Average Molecular Mass

236.358 g/mol

Monoisotopic Mass

236.157 g/mol

CAS Registry Number

3910-35-8

IUPAC Name

1,1,3-trimethyl-3-phenyl-2,3-dihydro-1H-indene

Traditional Name

1,1,3-trimethyl-3-phenyl-2H-indene

SMILES

CC1(C)CC(C)(C2=CC=CC=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3

InChI Key

ICLPNZMYHDVKKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Monocyclic benzene moiety
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	5.5e-05 g/L	ALOGPS
logP	6.34	ALOGPS
logP	5.29	ChemAxon
logS	-6.6	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	87.58 m³·mol⁻¹	ChemAxon
Polarizability	28.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-71a72f09e5cd0b26439b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0690000000-fa50d087836cebe47279	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1910000000-652726c6e90b75f0cb0e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-adce56701e43ab2f891a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-485bccb30ffc3ba529a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00p0-6190000000-9a13dd0ff4482a051cc3	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
3270.0	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
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available
490		Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
521	Fixed Capacitors And Their Manufacture	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	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	82.598
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1375.05
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	67.1839
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	53.4824
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	625.207
Click to view 3D structure	Cellular retinoic acid-binding protein 2	P29373	Humans	Predicted (SEA)	15.5698
Click to view 3D structure	Cytochrome P450 26A1	O43174	Humans	Predicted (SEA)	35.6549
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	136.703
Click to view 3D structure	Lysosomal Pro-X carboxypeptidase	P42785	Humans	Predicted (SEA)	7.62922
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	1308.26
Click to view 3D structure	Cytochrome P450 26B1	Q9NR63	Humans	Predicted (SEA)	11.0546
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	54.0274
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	28.3371
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	2188.65
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	5933.43
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	2786.3
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	2547.3
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P28705	Mus musculus	Predicted (SEA)	23.8997
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28704	Mus musculus	Predicted (SEA)	23.8997
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	3394.69
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	4387.74
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	1154.19
Click to view 3D structure	Glutamate receptor ionotropic, NMDA 2C	Q00961	Rattus norvegicus	Predicted (SEA)	271.927
Click to view 3D structure	CXXC-type zinc finger protein 5	Q7LFL8	Humans	Predicted (SEA)	56.4407
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	2806.23