| CAS Number | 21565-82-2 |
| Catalog Number | AG00C3WK(AGN-PC-0JSMEA) |
| Chemical Name | 4-Pentynoic acid, methyl ester |
| IUPAC Name | methyl pent-4-ynoate |
| InChI | InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h1H,4-5H2,2H3 |
| InChI Key | WCSNOLUUFIWIHY-UHFFFAOYSA-N |
| MDL Number | MFCD12025043 |
| Molecular Formula | C6H8O2 |
| Molecular Weight | 112.1265 |
| SMILES | C(CCC#C)(=O)OC |
| Synonyms | methyl pent-4-ynoate,
Methyl 4-pentynoate,
21565-82-2,
4-pentynoic acid methyl ester,
4-Pentynoic acid, methyl ester,
pent-4-ynoic acid methyl ester,
WCSNOLUUFIWIHY-UHFFFAOYSA-N,
methyl 4-pentinoate,
AC1LBVJG,
SCHEMBL363440,
MFCD12025043,
ZINC72188063,
AKOS017343522,
FT-0704448,
CID543061,
|
| Complexity | 118 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 112.052g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 112.128g/mol |
| Monoisotopic Mass | 112.052g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
| Symbol: |   |
|
Hazard Class
|
3
|
|
Hazard statements
|
H226-H315-H319-H335
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P210-P240-P241-P242-243-P261-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501
|
|
UN Code
|
UN 3272
|
Certificate of Analysis
Lot Number