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Monoheptyl Phthalate

CAT: 0572-TRC-M546490-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M546490-1GSize:1 g
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CAS Number
24539-58-0
Synonyms
1-Heptyl Ester 1,2-Benzenedicarboxylic Acid; Phthalic Acid Heptyl Ester; Phthalic Acid Monoheptyl Ester
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CCCCCCCOC(=O)c1ccccc1C(=O)O
Molecular Formula
C15H20O4
Molecular Weight
264.32
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Monoheptyl phthalate
CAS Number24539-58-0
PubChem CID111740
IUPAC Name2-heptoxycarbonylbenzoic acid
Molecular FormulaC15H20O4
Molecular Weight264.32
XLogP4.8
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count19
Formal Charge0
Complexity288
SMILES
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)
InChIKey
DMVQNBGDYPFJCC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Monoheptyl phthalate
CAS: 24539-58-0
CID: 111740
Formula: C15H20O4
MW: 264.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.32
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass264.13615911
Monoisotopic Mass264.13615911
Topological Polar Surface Area63.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity288
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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