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605-50-5 | Diisopentyl Phthalate
CAS No: 605-50-5 Catalog No: AG0039EQ MDL No:MFCD00127736
Product Description
Catalog Number:
AG0039EQ
Chemical Name:
Diisopentyl Phthalate
CAS Number:
605-50-5
Molecular Formula:
C18H26O4
Molecular Weight:
306.3966
MDL Number:
MFCD00127736
IUPAC Name:
bis(3-methylbutyl) benzene-1,2-dicarboxylate
InChI:
InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChI Key:
JANBFCARANRIKJ-UHFFFAOYSA-N
SMILES:
CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)C)C
EC Number:
210-088-4
UNII:
WPN6M4ZUIF
NSC Number:
17070
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.183g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
306.402g/mol
Monoisotopic Mass:
306.183g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
Literature
| Title | Journal |
|---|---|
| [Simultaneous determination of 19 phthalate esters in cosmetics using gas chromatography-mass spectrometry]. | Se pu = Chinese journal of chromatography 20120301 |
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