Phthalic acid mono-sec-butyl ester
Basic information
- CAS
53623-59-9- Standard SMILES
CCC(C)OC(=O)c1ccccc1C(=O)O- InChIKey
USZVTXIEQADBGH-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- Phthalic acid mono-sec-butyl ester
- IUPAC
- 2-butan-2-yloxycarbonylbenzoic acid
- English name
- MONOSEC-BUTYLPHTHALATE
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
PHTHALIC ACID MONO-SEC-BUTYL ESTERRefChem:863031684-532-4Mono-sec-butyl phthalate53623-59-9MONOSEC-BUTYLPHTHALATE2-butan-2-yloxycarbonylbenzoic acid2-(sec-Butoxycarbonyl)benzoic acidPhthalic acid, mono-sec-butyl ester1,2-Benzenedicarboxylic acid, mono(1-methylpropyl) ester1,2-Benzenedicarboxylic acid, 1-(1-methylpropyl) esterNSC 29059
Show more names
1,2-benzenedimacetic acid1-(1-methylpropyl)ester
AI3-111801,2-Benzenedicarboxylic Acid 1-(1-methylpropyl) Ester; 1,2-Benzenedicarboxylic Acid Mono(1-methylpropyl) Ester; Phthalic Acid sec-Butyl Ester; NSC 29059;NSC29059Phthalsauremethyl-n-PropylesterSCHEMBL29898102-sec-butoxycarbonylbenzoic acidUSZVTXIEQADBGH-UHFFFAOYSA-NDTXSID801355458
Database identifiers
- CAS
53623-59-9- PubChem CID
- 97701
- DTXSID
DTXSID801355458- EC Number
- 684-532-4
- Nikkaji
- J58.100C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 59 · 59-60 °C
- Boiling point
- 356.6 · 356.6±25.0 °C(Predicted)
- Density
- 1.171 · 1.171±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform, Ethyl Acetate
- form
- Solid
- pka
- 3.37 · 3.37±0.36(Predicted)
- color
- White to Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesMono-sec-butyl Phthalate, can be used as plasticizers in the manufacture of products made of polyvinyl chloride. it has also been shown to activate the nuclear transcription factor peroxisome proliferator-activated receptor-α (PPARα), and PPAR-γ (PPARγ), and thus having adverse health effects.
UsesMono-sec-butyl Phthalatecan be used as plasticizers in the manufacture of products made of polyvinyl chloride. It has also been shown to activate the nuclear transcription factor peroxisome proliferator-activated receptor-α (PPARα), and PPAR-γ (PPARγ), and thus having adverse health effects.
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Compound notes
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