(1-methylethyl)-1,1'-biphenyl (CED0035007)

Record Information

Version

1.0

Creation Date

2016-06-03 13:18:35 UTC

Update Date

2026-08-19 10:13:15 UTC

Accession Number

CHEM045459

Identification

Common Name

(1-methylethyl)-1,1'-biphenyl

Class

Small Molecule

Description

(1-methylethyl)-1,1'-biphenyl is an organic compound with the formula C15H16 and an average molecular weight of 196.29 g/mol. (1-methylethyl)-1,1'-biphenyl belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass. The compound has been identified in or released from three recorded sources. These include electrical and electronic equipment, specifically fixed capacitors and their manufacture, as well as household cleaning and consumer products such as pipe accessories and ash trays.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isopropylbiphenyl	MeSH
mono-Isopropylbiphenyl	MeSH

Chemical Formula

C₁₅H₁₆

Average Molecular Mass

196.293 g/mol

Monoisotopic Mass

196.125 g/mol

CAS Registry Number

25640-78-2

IUPAC Name

4-(propan-2-yl)-1,1'-biphenyl

Traditional Name

4-isopropylbiphenyl

SMILES

CC(C)C1=CC=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H16/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,1-2H3

InChI Key

KWSHGRJUSUJPQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Cumene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00044 g/L	ALOGPS
logP	5.2	ALOGPS
logP	4.87	ChemAxon
logS	-5.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.38 m³·mol⁻¹	ChemAxon
Polarizability	24.21 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-fe74b7c1b3ba1bdc2ca9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-d387d132ab3f13632df1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-5900000000-7934cbf9695d88d8b0a1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-088987bb669e31cf9591	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-0d0af93952b637d75208	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-2900000000-3f55ac54cef7c0e4c90b	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
2214.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
554	Ash Trays	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
617	Lip Care Products	Personal care & cosmetics	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	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	28.3371
Click to view 3D structure	Reverse transcriptase	Q06347	Human immunodeficiency virus 2	Predicted (SEA)	0.311397
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	269.748
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	159.902
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	138.26
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	205.444
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	109.3
Click to view 3D structure	Matrix metalloproteinase-16	P51512	Humans	Predicted (SEA)	33.7087
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	65.549
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	212.139
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	61.5009
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	544.945
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	302.055
Click to view 3D structure	Serine racemase	Q9GZT4	Humans	Predicted (SEA)	17.5939
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	57.0635
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	403.181
Click to view 3D structure	Lactase/phlorizin hydrolase	P09848	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	1642.54
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	186.682
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	351.645
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	21.2528
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	59.4768
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	653.389
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	433.387
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	317.236