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Diisopentyl phthalate

CAT: 0127-OR1042180-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1042180-01Size:250 mg
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CAS Number
605-50-5
MDL Number
MFCD00127736
Purity
97%
Smiles
CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C

Chemical Information

Diisopentyl phthalate

isoamyl phthalate has been reported in Cryptotaenia canadensis with data available.

CAS Number605-50-5
PubChem CID69059
IUPAC Namebis(3-methylbutyl) benzene-1,2-dicarboxylate
Molecular FormulaC18H26O4
Molecular Weight306.4
XLogP5.6
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count22
Formal Charge0
Complexity315
SMILES
CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C
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
InChIKey
JANBFCARANRIKJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diisopentyl phthalate
CAS: 605-50-5
CID: 69059
Formula: C18H26O4
MW: 306.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.4
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass306.18310931
Monoisotopic Mass306.18310931
Topological Polar Surface Area52.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity315
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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