Maleic acid, di-t-butyl ester

HCID 5365124CAS 18305-60-7

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Basic information

Standard SMILES: CC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C
InChIKey: MSVGHYYKWDQHFV-FPLPWBNLSA-N
Molecular formula: C12H20O4
Average molar mass: 228.28 g/mol
Monoisotopic mass: 228.13615912

Names & identifiers

Preferred name: Maleic acid, di-t-butyl ester
IUPAC: ditert-butyl (Z)-but-2-enedioate
English name: Di-tert-butyl Maleate
Molecular formula: C12H20O4
Molecular weight: 228.28

Names & synonyms

18305-60-7Maleic acid, di-t-butyl esterDTXSID50880692RefChem:351794DTXCID701022056MSVGHYYKWDQHFV-FPLPWBNLSA-NDi-tert-butyl maleateditert-butyl (Z)-but-2-enedioateMFCD233810952-Butenedioic acid (2Z)-, bis(1,1-dimethylethyl) ester(Z)-2-Butenedioic Acid Bis(1,1-dimethylethyl) Ester; Maleic Acid Di-tert-butyl EsterDi-tert-butylmaleate

Show more names

Bis(2-methyl-2-propanyl)(2Z)-2-butenedioate

NSC1344871,4-di-tert-butyl (2Z)-but-2-enedioate3-Oxetanol,8-ethynyl-SCHEMBL375029di-(2-methyl-2-propyl) maleateDi-tert-butyl (2Z)-but-2-enedioateAKOS016010621CS-W003918

Database identifiers

CAS: 18305-60-7、7633-38-7
PubChem CID: 5365124
DTXSID: DTXSID50880692
Nikkaji: J274.499F

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 64 · 64-65 °C
Boiling point: 273.2 · 273.2±13.0 °C(Predicted)
Density: 1.004 · 1.004±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol (Slightly)
form: Solid
color: Off-White
InChI: InChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7-
InChIKey: MSVGHYYKWDQHFV-FPLPWBNLSA-N
SMILES: C(OC(C)(C)C)(=O)/C=C\C(OC(C)(C)C)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

UsesDi-tert-butyl Maleate is used as a reactant in the synthesis of J-104,118, a novel, potent inhibitor of squalene synthase.

Upstream & downstream products

Upstream raw materials

Suppliers26 total

上海康恩博医药科技有限公司17510465506 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

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