CAS 541-16-2 Di-tert-butyl malonate (HCID 68324)

Names & identifiers

Preferred name: Di-tert-butyl malonate
IUPAC: ditert-butyl propanedioate
English name: Di-tert-Butyl malonate
Molecular formula: C11H20O4
Molecular weight: 216.27

Names & synonyms

Di-tert-butyl malonate541-16-2Propanedioic acid, bis(1,1-dimethylethyl) esterBis(1,1-dimethylethyl) malonate7E9XWT9380EINECS 208-769-6DTXSID8060244DI-TERT-BUTYL MALONATE [MI]Propanedioic acid 1,3-bis(1,1-dimethylethyl) esterPropanedioic acid, 1,3-bis(1,1-dimethylethyl) esterMALONIC ACID, DI-TERT-BUTYL ESTER1,3-Bis(1,1-dimethylethyl) propanedioate

Show more names

Di-tert-Butyl maloteDi-tert-Butyl malonaDi-tetr butyl malonateDi-tert-butylMalonate>Di-t-butyl malonate, 98+%Di-tert-butylmalonate,98+%Malonic acid di-tert-butyl

RefChem:586107DTXCID2041591208-769-6ditert-butyl propanedioateMalonic Acid Di-tert-butyl EsterMFCD00008810di-t-Butylmalonatedi-t-butyl malonate

Database identifiers

CAS: 541-16-2
PubChem CID: 68324
DTXSID: DTXSID8060244
UNII: 7E9XWT9380
EC Number: 208-769-6
Nikkaji: J6.391F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: -7 · -7--6 °C (lit.)
Boiling point: 110 · 110-111 °C/22 mmHg (lit.)
Density: 0.966 g/mL · 0.966 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.418(lit.)
Flash point: 88 °C · 88 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Ethyl Acetate
form: Liquid
pka: 11.87 · 11.87±0.46(Predicted)
color: Clear colorless to slightly yellow
Water Solubility: It is hardly soluble in water.
Merck: 14 · 14,3034
BRN: 1781766 · 1781766
InChI: 1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
InChIKey: CLPHAYNBNTVRDI-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)CC(=O)OC(C)(C)C
CAS DataBase Reference: 541 · 541-16-2(CAS DataBase Reference)
FDA UNII: 7 E9XWT9380 · 7E9XWT9380
NIST Chemistry Reference: di-tert-Butyl malonate(541-16-2)
EPA Substance Registry System: Propanedioic acid, bis(1,1-dimethylethyl) ester (541-16-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H317
Precautionary statements: 210 e-P261-P280a-P321-P403+P235-P501a · P210e-P261-P280a-P321-P403+P235-P501a
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 36 · 36/37/38-24/25
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29171910 · 29171910
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (25%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P370+P378, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (25%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29171910
risk_code: 36/37/38-24/25
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H317
Precautionary statements: P210e-P261-P280a-P321-P403+P235-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPropanedioic acid, 1,3-bis(1,1-dimethylethyl) ester: INACTIVE

Applications · 3 items

UsesDi-tert-butyl malonate, is used as a pharmaceutical intermediate. it can be used to produce Diazomalonsaeure-di-tert-butylester at the ambient temperature. It will need reagents cesium carbonate, p-toluenesulfonyl azide and solvent tetrahydrofuran with the reaction time of 1 hour. T

UsesIn the preparation of ketones.

UsesDi-tert-butyl malonate was used in total synthesis of (+/)-actinophyllic acid. It was also employed as precursor for metal-organic chemical vapor deposition of HfO2 and ZrO2 thin films.