CAS 103-95-7 | 3-(4-Isopropylphenyl)-2-methylpropanal | CAS Number 103-95-7

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103-95-7 | 3-(4-Isopropylphenyl)-2-methylpropanal

CAS No: 103-95-7 Catalog No: AG003I4M MDL No:MFCD00024160

Product Description

Catalog Number:

AG003I4M

Chemical Name:

3-(4-Isopropylphenyl)-2-methylpropanal

CAS Number:

103-95-7

Molecular Formula:

C13H18O

Molecular Weight:

190.2814

MDL Number:

MFCD00024160

IUPAC Name:

2-methyl-3-(4-propan-2-ylphenyl)propanal

InChI:

InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3

InChI Key:

ZFNVDHOSLNRHNN-UHFFFAOYSA-N

SMILES:

O=CC(Cc1ccc(cc1)C(C)C)C

EC Number:

203-161-7

FEMA Number:

2743

Properties

Complexity:

166

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

190.136g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

190.286g/mol

Monoisotopic Mass:

190.136g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.3

Literature

Title	Journal
Improvement of human cell line activation test (h-CLAT) using short-time exposure methods for prevention of false-negative results.	The Journal of toxicological sciences 20180101
An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens.	Toxicology in vitro : an international journal published in association with BIBRA 20170401
SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study.	Toxicology in vitro : an international journal published in association with BIBRA 20160401