Di-tert-butyl oxalate

HCID 69651

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Basic information

CAS: 691-64-5
Standard SMILES: CC(C)(C)OC(=O)C(=O)OC(C)(C)C
InChIKey: CIYGMWIAXRMHQS-UHFFFAOYSA-N
Molecular formula: C10H18O4
Average molar mass: 202.25 g/mol
Monoisotopic mass: 202.12050905

Names & identifiers

Preferred name: Di-tert-butyl oxalate
IUPAC: ditert-butyl oxalate
English name: Di-tert-butyl oxalate
Molecular formula: C10H18O4
Molecular weight: 202.25

Names & synonyms

Di-tert-butyl oxalate691-64-5EINECS 211-723-8DTXSID202191571,2-Bis(1,1-dimethylethyl) ethanedioateRefChem:586110DTXCID40141648211-723-8di-tert-butyloxalateditert-butyl oxalateoxalic acid di-tert-butyl esterdi-t-butyl oxalate

Show more names

itert-butyloxalatedi-tert-butylacidesterDi-tert-butyl oxalate 99%Di-tert-butyl oxalate, 97%

MFCD00008806Ethanedioic acid, bis(1,1-dimethylethyl) esterBis(1,1-dimethylethyl) oxalateEthanedioic acid, 1,2-bis(1,1-dimethylethyl) esterGDT3TXT9FWOxalic acid bis(1,1-dimethylethyl) esterditert-butyl ethanedioateDi-tert-butyl ethanedioate

Database identifiers

CAS: 691-64-5
PubChem CID: 69651
DTXSID: DTXSID20219157
UNII: GDT3TXT9FW
EC Number: 211-723-8
Nikkaji: J206.005A

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 203

Physicochemical properties

Melting point: 69 · 69-72 °C (lit.)
Boiling point: 229 °C · 229 °C
Density: 1.007 · 1.007±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
BRN: 1774415 · 1774415
InChI: 1S/C10H18O4/c1-9(2,3)13-7(11)8(12)14-10(4,5)6/h1-6H3
InChIKey: CIYGMWIAXRMHQS-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)C(=O)OC(C)(C)C
FDA UNII: 3 TXT9FW · GDT3TXT9FW
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.