- Product Details
Keywords
- 1,2-Benzenedicarboxylicacid, 1-(1-methylpropyl) ester
- 53623-59-9
- C12H14O4
Quick Details
- ProName: 1,2-Benzenedicarboxylicacid, 1-(1-meth...
- CasNo: 53623-59-9
- Molecular Formula: C12H14O4
- Appearance: Solid
- Application: Organic Chemicals
- DeliveryTime: according to client's demand quantity
- PackAge: as requested
- Port: SHANGHAI
- ProductionCapacity: 100 Kilogram/Month
- Purity: 99%
- Storage: room temp
- Transportation: as requested
- LimitNum: 1 Gram
- Heavy metal: N/A
- Grade: Industrial Grade
Superiority
Details
【Name】
1,2-Benzenedicarboxylicacid, 1-(1-methylpropyl) ester
【Iupac name】
2-butan-2-yloxycarbonylbenzoic acid
【CAS Registry number】
53623-59-9
【Synonyms】
1,2-Benzenedicarboxylicacid, mono(1-methylpropyl) ester (9CI)
Phthalic acid, sec-butyl ester(6CI,7CI)
Mono-sec-butyl phthalate
NSC 29059
【Molecular Formula】
C12H14 O4 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C12H14O4/c1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h4-8H,3H2,1-2H3,(H,13,14)
【Canonical SMILES】
CCC(C)OC(=O)C1=CC=CC=C1C(=O)O
【MOL File】
53623-59-9.mol
Chemical and Physical Properties
【Density】
1.171g/cm3
【Boiling Point】
356.6°Cat760mmHg
【Refractive Index】
1.532
【Flash Point】
135°C
【Computed Properties】
Molecular Weight:222.23716 [g/mol]
Molecular Formula:C12H14O4
XLogP3:2.2
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:5
Exact Mass:222.089209
MonoIsotopic Mass:222.089209
Topological Polar Surface Area:63.6
Heavy Atom Count:16
Formal Charge:0
Complexity:262
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:121