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Isopentyl Pentyl Phthalate

CAT: 0572-TRC-I821930-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I821930-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
776297-69-9
Synonyms
1,2-Benzenedicarboxylic acid, 1-(3-methylbutyl) 2-pentyl ester; 1,2-Benzenedicarboxylic acid, 3-methylbutyl pentyl ester (9CI); 1-(3-Methylbutyl) 2-pentyl 1,2-benzenedicarboxylate; n-Pentyl-isopentylphthalate; Isopentyl pentyl phthalate; Phthalic acid, n-pentyl-isopentyl ester
Hazard Statement
May damage fertility or the unborn child; UN number: UN3082; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C
Molecular Formula
C18 H26 O4
Molecular Weight
306.4
InChI
InChI=1S/C18H26O4/c1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3
Additionnal Information
IUPAC name: 2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-(3-Methylbutyl) 2-pentyl 1,2-benzenedicarboxylate
CAS Number776297-69-9
PubChem CID71307505
IUPAC Name2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate
Molecular FormulaC18H26O4
Molecular Weight306.4
XLogP5.7
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count22
Formal Charge0
Complexity338
SMILES
CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C
InChI
InChI=1S/C18H26O4/c1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3
InChIKey
MCXWUHMDAJQKBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-Methylbutyl) 2-pentyl 1,2-benzenedicarboxylate
CAS: 776297-69-9
CID: 71307505
Formula: C18H26O4
MW: 306.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.4
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass306.18310931
Monoisotopic Mass306.18310931
Topological Polar Surface Area52.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity338
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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