CAS 115118-68-8 1,1-Bis(propan-2-yl) 3,3-dimethoxycyclobutane-1,1-dicarboxylate (HCID 4913359)

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Basic information

CAS: 115118-68-8
Standard SMILES: COC1(OC)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1
InChIKey: SZJMXTBKYMLPTJ-UHFFFAOYSA-N
Molecular formula: C14H24O6
Average molar mass: 288.34 g/mol
Monoisotopic mass: 288.15728849

Names & identifiers

Preferred name: 1,1-Bis(propan-2-yl) 3,3-dimethoxycyclobutane-1,1-dicarboxylate
IUPAC: dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
English name: Diisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
Molecular formula: C14H24O6
Molecular weight: 288.34

Names & synonyms

1,1-bis(propan-2-yl) 3,3-dimethoxycyclobutane-1,1-dicarboxylateRefChem:409719963-225-1115118-68-8Diisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylateMFCD06742779dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate1,1-CYCLOBUTANEDICARBOXYLIC ACID, 3,3-DIMETHOXY-, 1,1-BIS(1-METHYLETHYL) ESTERAG120 Intermediates;AG120 Intermediates3,3-Dimethoxy-cyclobutane-1,1-dicarboxylic acid diisopropyl esterSZJMXTBKYMLPTJ-UHFFFAOYSA-NSCHEMBL401326

Show more names

1,1-bis(propan-2-yL) 3,3-dimethoxycycLDiisopropyl 3,3-dimethoxy...DIISOPROPYL 3,3-DIMETHOXYCYCLOBUTANEDiisopropy1 3,3-dimethoxycrc1obutane-1Diisopyl 3,3dimethoxycyclobutane-1,1-dicarboxylateiisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylateDiisopropyl 3,3-dimethoxy-cyclobutane-1,1-dicaboxylate

diisopropyl3,3-dimethoxycyclobutane-1,1-dicarboxylateDTXSID80406768AKOS000320045PB17382AC-29200AS-33464SY047986CS-0052773

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 71.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 20
Formal charge: 0
Complexity: 338

Physicochemical properties

Boiling point: 92 · 92-94℃ (0.01 Torr)
Density: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C14H24O6/c1-9(2)19-11(15)13(12(16)20-10(3)4)7-14(8-13,17-5)18-6/h9-10H,7-8H2,1-6H3
InChIKey: SZJMXTBKYMLPTJ-UHFFFAOYSA-N
SMILES: C1(CC(C(OC(C)C)=O)(C1)C(OC(C)C)=O)(OC)OC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2917200090 · 2917200090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2917200090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

UsesDiisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate belongs to carboxylic acid ester derivatives and is used as a pharmaceutical intermediate.