chempirical

Mono(2-ethylhexyl) phthalate

C16H22O4CAS 4376-20-9278.35 g/mol

Open in Covalent MOL file
OOOHO
Carboxylic acidEster

Properties

Molecular formula
C16H22O4
Molar mass
278.35 g/mol
Exact mass
278.1518 Da
Melting point
25–27 °C
logP
3.76Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
8

Identifiers

CAS number
4376-20-9
SMILES
CCCCC(CC)COC(=O)c1ccccc1C(=O)O
InChIKey
DJDSLBVSSOQSLW-UHFFFAOYSA-N
InChI
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 1,2-Benzenedicarboxylic acid, 1-(2-ethylhexyl) ester
  • Phthalic acid, mono(2-ethylhexyl) ester
  • 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester
  • Phthalic acid, 2-ethylhexyl ester
  • 2-Ethylhexyl hydrogen phthalate
  • BAR 1
  • Mono(ethylhexyl) phthalate
  • 2-((2-(Ethyl)hexyloxy)carbonyl)benzoic acid
  • 1,2-Benzenedicarboxylic acid, 1-(2-ethylheptyl) ester

Work with Mono(2-ethylhexyl) phthalate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bis(2-ethylhexyl) phthalate117-81-783 % similar 2-Ethylhexyl salicylate118-60-572 % similar Monobutyl phthalate131-70-467 % similar Trioctyl trimellitate3319-31-163 % similar Bis(2-ethylhexyl) terephthalate6422-86-262 % similar 2-Ethylhexyl 4-hydroxybenzoate5153-25-358 % similar 2-Ethylhexyl P-aminobenzoate26218-04-255 % similar Padimate O21245-02-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Diisobutyl phthalate84-69-5 Dibutyl phthalate84-74-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook