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tert-Butyl Propiolate - 98%, high purity , CAS No.13831-03-3

COA

Grade & Purity:

≥98%

Cas Number: 13831-03-3
Molecular Weight: 126.15
Beilstein Registry Number: 1747175
MDL number: MFCD00060100
PubChem CID: 543038
PubChem SID: 488190207

In stock

Item Number

B110227

Grouped product items
SKU	Size	Availability	Price
B110227-1g	1g	5	$61.90
B110227-5g	5g	4	$235.90
B110227-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$718.90

View related series

Carbonyl compound (2335) carboxylic acid (2098)

Basic Description

Synonyms	tert-butyl prop-2-ynoate \| AKOS005259870 \| 2-propynoic acid t-butylester \| DTXSID50337479 \| Propargylic Acid tert-Butyl Ester \| FT-0645351 \| t-butyl propiolate \| P1038 \| GS-3677 \| BBL101581 \| tert-Butyl propiolate \| SCHEMBL1060660 \| BOC-acetylene \| tert-B
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Carboxylic acid derivatives
      - Level5 Carboxylic acid esters
        Level6 Alpha,beta-unsaturated carboxylic esters
        Level7 Ynoate esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
Direct Parent	Ynoate esters
Alternative Parents	Monocarboxylic acids and derivatives Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Ynoate ester - Acetylide - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ynoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C#CC(=O)OR2 (R2= organyl compound) in which the ester C=O function is conjugated to a C#C double bond at the alpha,beta position.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488190207
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488190207
IUPAC Name	tert-butyl prop-2-ynoate
INCHI	InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
InChIKey	XGTPDIIFEPTULX-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)C#C
Isomeric SMILES	CC(C)(C)OC(=O)C#C
WGK Germany	3
UN Number	3272
Molecular Weight	126.15
Beilstein	1747175
Reaxy-Rn	1747175
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747175&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
E2325147	Certificate of Analysis	Feb 11, 2025	B110227
C2511150	Certificate of Analysis	Jun 18, 2024	B110227
C2511151	Certificate of Analysis	Jun 18, 2024	B110227
K2118273	Certificate of Analysis	Aug 14, 2023	B110227
K2118272	Certificate of Analysis	Aug 14, 2023	B110227
K2118269	Certificate of Analysis	Aug 14, 2023	B110227
C2310749	Certificate of Analysis	Mar 16, 2023	B110227
J1811247	Certificate of Analysis	Aug 09, 2022	B110227

Chemical and Physical Properties

Sensitivity	Air Sensitive
Refractive Index	1.418
Flash Point(°F)	82.4 °F
Flash Point(°C)	28 °C
Boil Point(°C)	52-53°C
Melt Point(°C)	18-20°C
Molecular Weight	126.150 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	126.068 Da
Monoisotopic Mass	126.068 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	153.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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