Basic information
- CAS
13831-03-3- Standard SMILES
C#CC(=O)OC(C)(C)C- InChIKey
XGTPDIIFEPTULX-UHFFFAOYSA-N- Molecular formula
- C7H10O2
- Average molar mass
- 126.15 g/mol
- Monoisotopic mass
- 126.06807956
Names & identifiers
- Preferred name
- tert-Butyl propiolate
- IUPAC
- tert-butyl prop-2-ynoate
- English name
- TERT-BUTYL PROPIOLATE
- Molecular formula
- C7H10O2
- Molecular weight
- 126.15
Names & synonyms
tert-Butyl propiolate13831-03-3DTXSID50337479RefChem:896486DTXCID40288567627-220-5tert-butyl prop-2-ynoatePropiolic acid tert-butyl ester2-Propynoic acid, 1,1-dimethylethyl esterMFCD00060100t-butyl propiolateTERT-BUTYLPROPIOLATE
Show more names
1,1-Dimethylethyl 2-propynoate141008ert-Butylpropiolatetert-ButylPropiolate>Propiolicacidbutylestertert-Butyl 2-propynoate
BOC-acetylenePropargylic Acid tert-Butyl Estertert-Butyl Propargylatetert-Butyl propiolate #tert-Butyl propiolate, 98%2-propynoic acid t-butylesterPropynoic acid, t-butyl esterSCHEMBL1060660
Database identifiers
- CAS
13831-03-3- PubChem CID
- 543038
- DTXSID
DTXSID50337479- EC Number
- 627-220-5
- Nikkaji
- J208.915G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Melting point
- 18 · 18-20 °C (lit.)
- Boiling point
- 52 · 52-53 °C/27 mmHg (lit.)
- Density
- 0.919 g/mL · 0.919 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.418(lit.)
- Flash point
- 82 °F · 82 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- form
- Liquid
- color
- Clear colorless to yellow
- Sensitive
- Air Sensitive
- BRN
- 1747175 · 1747175
- InChI
- InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
- InChIKey
- XGTPDIIFEPTULX-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)C#C
- CAS DataBase Reference
- 13831 · 13831-03-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 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.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)
Safety data
- F
- 4.5-10-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29161995
- risk_code
- 10-36/37/38
- Signal word
- Warning
Chemistry & industry
Applications
Usestert-Butyl propiolate may be used in the preparation of heterocycles, alkaloids, and unsaturated amino acids.
UsesTERT-BUTYL PROPIOLATE is used to prepare heterocycles,1,2 alkaloids,3 and unsaturated amino acids.4
General Descriptiontert-Butyl propiolate is an ester. It reacts with methimazole to afford tert-butyl (E)-3-(1-methyl-1H-imidazol-2-ylthio) acrylate. Crystallographic data for the lithium enolate of tert-butyl propiolate has been described..
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
Related reactions
19 records
Compound notes
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