chempirical

Monobutyl phthalate

C12H14O4CAS 131-70-4222.24 g/mol

Open in Covalent MOL file
OOOHO
Carboxylic acidEster

Properties

Molecular formula
C12H14O4
Molar mass
222.24 g/mol
Exact mass
222.0892 Da
Melting point
73–74 °C
logP
2.34Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Hazards

Danger
Health Hazard (GHS08)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
131-70-4
SMILES
CCCCOC(=O)c1ccccc1C(=O)O
InChIKey
YZBOVSFWWNVKRJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

9 names
  • 1,2-Benzenedicarboxylic acid, 1-butyl ester
  • Phthalic acid, monobutyl ester
  • 1,2-Benzenedicarboxylic acid, monobutyl ester
  • Phthalic acid, butyl ester
  • Butyl hydrogen phthalate
  • Mono-n-butyl phthalate
  • NSC 8479
  • 2-Butoxycarbonylbenzoic acid
  • 2-(Butoxycarbonyl)benzoic acid

Work with Monobutyl 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

Dibutyl phthalate84-74-279 % similar Dipentyl phthalate131-18-072 % similar Di-n-octyl phthalate117-84-070 % similar Diheptyl phthalate3648-21-370 % similar Dihexyl phthalate84-75-370 % similar Dinonyl 1,2-benzenedicarboxylate84-76-470 % similar Didecyl phthalate84-77-570 % similar Butyl phthalyl butyl glycolate85-70-170 % similar

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

Same formula

Diglycidyl resorcinol ether101-90-6 Vanillin isobutyrate20665-85-4 5-tert-Butylisophthalic acid2359-09-3 1,4-Bis(2,3-epoxypropoxy)benzene2425-01-6 2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate254900-07-7 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-7 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6 tert-Butyl hydrogen phthalate33693-84-4

Elsewhere

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