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6-Hydroxy monopropylheptylphthalate

CAT: 0013-GTR19277644-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277644-01Size:50 mg
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Description
6-Hydroxy monopropylheptylphthalate is a metabolite of di (isononyl) cyclohexane-1,2-dicarboxylate (DINCH), which is a type of phthalate plasticizer.
CAS Number
1372605-11-2
Smiles
O=C (O) C=1C=CC=CC1C (=O) OCC (CCC) CCCC (O) C
Molecular Formula
C18H26O5
Molecular Weight
322.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(6-Hydroxy-2-propylheptoxy)carbonylbenzoic acid
CAS Number1372605-11-2
PubChem CID131668311
IUPAC Name2-(6-hydroxy-2-propylheptoxy)carbonylbenzoic acid
Molecular FormulaC18H26O5
Molecular Weight322.4
XLogP3.8
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count23
Formal Charge0
Complexity368
SMILES
CCCC(CCCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C18H26O5/c1-3-7-14(9-6-8-13(2)19)12-23-18(22)16-11-5-4-10-15(16)17(20)21/h4-5,10-11,13-14,19H,3,6-9,12H2,1-2H3,(H,20,21)
InChIKey
KNDRVUYMYPIFIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(6-Hydroxy-2-propylheptoxy)carbonylbenzoic acid
CAS: 1372605-11-2
CID: 131668311
Formula: C18H26O5
MW: 322.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass322.17802393
Monoisotopic Mass322.17802393
Topological Polar Surface Area83.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity368
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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