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Mono(3-methylpentyl) Phthalate

CAT: 0572-TRC-M566615-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M566615-250MGSize:250 mg
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CAS Number
106636-65-1
Synonyms
1,2-Benzenedicarboxylic Acid 1-(3-Methylpentyl) Ester; 1,2-Benzenedicarboxylic Acid Mono(3-methylpentyl) Ester;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CCC(C)CCOC(=O)c1ccccc1C(=O)O
Molecular Formula
C14H18O4
Molecular Weight
250.29
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-(3-Methylpentoxycarbonyl)benzoic acid
CAS Number106636-65-1
PubChem CID184689
IUPAC Name2-(3-methylpentoxycarbonyl)benzoic acid
Molecular FormulaC14H18O4
Molecular Weight250.29
XLogP3.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count18
Formal Charge0
Complexity288
SMILES
CCC(C)CCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C14H18O4/c1-3-10(2)8-9-18-14(17)12-7-5-4-6-11(12)13(15)16/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChIKey
HFVPVWMVRZNFOP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3-Methylpentoxycarbonyl)benzoic acid
CAS: 106636-65-1
CID: 184689
Formula: C14H18O4
MW: 250.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.29
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass250.12050905
Monoisotopic Mass250.12050905
Topological Polar Surface Area63.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity288
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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456504Mono (3-methylpentyl) Phthalate-d4
456497Mono (2-methylpentyl) Phthalate
456498Mono (2-methylpentyl) Phthalate-d4
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