Di-sec-butyl phthalate
Basic information
- CAS
4489-61-6- Standard SMILES
CCC(C)OC(=O)c1ccccc1C(=O)OC(C)CC- InChIKey
HAPGVMADJBQOGC-UHFFFAOYSA-N- Molecular formula
- C16H22O4
- Average molar mass
- 278.34 g/mol
- Monoisotopic mass
- 278.15180918
Names & identifiers
- Preferred name
- Di-sec-butyl phthalate
- IUPAC
- dibutan-2-yl benzene-1,2-dicarboxylate
- English name
- dibutan-2-yl benzene-1,2-dicarboxylate
- Molecular formula
- C16H22O4
- Molecular weight
- 278.34
Names & synonyms
di-sec-butyl phthalate4489-61-6DTXSID80290301RefChem:1083252DTXCID10241447dibutan-2-yl benzene-1,2-dicarboxylate1,2-Benzenedicarboxylic Acid 1,2-Bis(1-methylpropyl) Ester; Phthalic Acid Di-sec-butyl Ester;NSC67890Di-(sec.-butyl)-phthalatNCIOpen2_0034271,2-bis(butan-2-yl) benzene-1,2-dicarboxylateSCHEMBL6231293
Show more names
1,2-Benzenedicarboxylic acid, 1,2-bis(1-methylpropyl) ester
SCHEMBL6948993SCHEMBL6950352MFCD28164165NSC-67890Phthalic acid bis-(sec-butyl)-esterAKOS030254903disec-butyl benzene-1,2-dicarboxylateDi(butan-2-yl) benzene-1,2-dicarboxylate
Database identifiers
- CAS
4489-61-6- PubChem CID
- 249496
- DTXSID
DTXSID80290301- Nikkaji
- J559.285B
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 294
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Boiling point
- 182 · 182-184 °C
- Density
- 1.046 g/cm3 · 1.0460 g/cm3
- storage temp.
- Refrigerator
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
Chemistry & industry
Applications
UsesDi-sec-butyl Phthalate, is a chemical constituent of Hypericum perforatum, that has been shown to have inhibitory activity of recombinant human PTP1B along with other compounds.
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Compound notes
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