Home Other Building Blocks 2,2,4-Trimethylpentane-1,3-diyl bis(2-methylpropanoate)

2,2,4-Trimethylpentane-1,3-diyl bis(2-methylpropanoate)

CAS No.:
6846-50-0
Catalog Number:
AG003F89
Molecular Formula:
C16H30O4
Molecular Weight:
286.4070
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Product Description
Catalog Number:
AG003F89
Chemical Name:
2,2,4-Trimethylpentane-1,3-diyl bis(2-methylpropanoate)
CAS Number:
6846-50-0
Molecular Formula:
C16H30O4
Molecular Weight:
286.4070
MDL Number:
MFCD00059267
IUPAC Name:
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
InChI:
InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
InChI Key:
OMVSWZDEEGIJJI-UHFFFAOYSA-N
SMILES:
CC(C(=O)OCC(C(C(C)C)OC(=O)C(C)C)(C)C)C
EC Number:
229-934-9
Properties
Complexity:
329  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.214g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
286.412g/mol
Monoisotopic Mass:
286.214g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7  
Literature
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Occurrence of 2,2,4-trimethyl-1,3-pentanediol monoisobutyrate (Texanol) in foods packed in polystyrene and polypropylene cups. Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment 20090401
Noninvasive detection of lung cancer by analysis of exhaled breath. BMC cancer 20090101
Odor and chemesthesis from brief exposures to TXIB. Indoor air 20051201
The anthropogenic contribution to the organic load of the Lippe River (Germany). Part I: Qualitative characterisation of low-molecular weight organic compounds. Chemosphere 20041201
Lack of sensitization for trimellitate, phthalate, terephthalate and isobutyrate plasticizers in a human repeated insult patch test. Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20030401
[Identification of migrants from nitrile-butadiene rubber gloves]. Shokuhin eiseigaku zasshi. Journal of the Food Hygienic Society of Japan 20030401
Properties