Basic information
- CAS
42726-73-8- Standard SMILES
COC(=O)CC(=O)OC(C)(C)C- InChIKey
XPSYZCWYRWHVCC-UHFFFAOYSA-N- Molecular formula
- C8H14O4
- Average molar mass
- 174.19 g/mol
- Monoisotopic mass
- 174.08920893
Names & identifiers
- Preferred name
- tert-Butyl methyl malonate
- IUPAC
- 3-O-tert-butyl 1-O-methyl propanedioate
- English name
- tert-Butyl methyl malonate
- Molecular formula
- C8H14O4
- Molecular weight
- 174.19
Names & synonyms
tert-Butyl methyl malonate42726-73-8EINECS 255-919-1DTXSID40195404RefChem:894677DTXCID10117895255-919-11-tert-butyl 3-methyl propanedioateMFCD000428563-O-tert-butyl 1-O-methyl propanedioatetert-Butylmethylmalonatet-butyl methyl malonate
Show more names
TERT-BUTYL METHYL MAert-ButylMethylMalonateTERT-BUTYL METHYL MALOTEMethyl tert-butyl malonateTERT-BUTYL-(METHYLMALONAT)tert.-Butyl methylemalonatetert.-Butyl methyl malonate,95%
GEO-00623AS-19096BP-12790SY004969propanedioic acid, 1,1-dimethylethyl methyl esterBCP21701SCHEMBL332199tert-Butyl methyl propanedioate
Database identifiers
- CAS
42726-73-8- PubChem CID
- 2733872
- DTXSID
DTXSID40195404- EC Number
- 255-919-1
- Nikkaji
- J267.319C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Melting point
- -10 °C · -10 °C
- Boiling point
- 80 °C11 · 80 °C11 mm Hg(lit.)
- Density
- 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.415(lit.)
- Flash point
- 175 °F · 175 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 11.83 · 11.83±0.46(Predicted)
- form
- Liquid
- color
- Clear colorless to slightly yellow
- BRN
- 1772136 · 1772136
- InChI
- InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3
- InChIKey
- XPSYZCWYRWHVCC-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)CC(OC)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29171900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Applications
Usestert-Butyl methyl malonate is an ester. Stereospecific Pd(O)-catalyzed addition of tert-butyl methyl malonate to allylic carbonates is reported.
General Descriptiontert-Butyl methyl malonate is an ester. Stereospecific Pd(O)-catalyzed addition of tert-butyl methyl malonate to allylic carbonates is reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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