2-Pentynoic acid, methyl ester

HCID 90470
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Basic information

CAS
24342-04-9
Standard SMILES
CCC#CC(=O)OC
InChIKey
PUMCQAGLTAGULO-UHFFFAOYSA-N
Molecular formula
C6H8O2
Average molar mass
112.13 g/mol
Monoisotopic mass
112.0524295

Names & identifiers

Preferred name
2-Pentynoic acid, methyl ester
IUPAC
methyl pent-2-ynoate
English name
Methyl 2-pentynoate
Molecular formula
C6H8O2
Molecular weight
112.13

Names & synonyms

24342-04-9Methyl pent-2-yn-1-oate2-Pentynoic acid, methyl esterDTXSID00179083RefChem:1064116DTXCID30101574246-178-5methyl pent-2-ynoateMETHYL 2-PENTYNOATE2-Pentynoic acid methyl esterNSC-289568Methyl2-pentynoate
Show more names
METHYL 2-PENTYNOATE, 98%,pent-2-ynoic acid methyl esterMETHYL 2-PENTYNOATE, 98%METHYL 2-PENTYNOATE, 98%METHYL 2-PENTYNOATE, 98%METHYL 2-PENTYNOATE, 98%
methyl pentynoateEINECS 246-178-5NSC289568pentynoic acid methyl ester3FB72HW3BTSCHEMBL1088738SCHEMBL16287778MFCD00048700

Database identifiers

CAS
24342-04-9
PubChem CID
90470
DTXSID
DTXSID00179083
UNII
3FB72HW3BT
EC Number
246-178-5
Nikkaji
J287.219F

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
8

Physicochemical properties

Boiling point
150.05 °C · 150.05°C (rough estimate)
Density
0.963 · 0.9630
refractive index
1.4455 · 1.4455
FDA UNII
3 FB72HW3BT · 3FB72HW3BT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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 CategoriesAcute Tox. 4 (100%)

Chemistry & industry

Applications

Uses2-Pentynoic Acid Methyl Ester is a reactant in the preparation of lysophosphatidic acid receptor-1 antagonists with potent activity on human lung fibroblasts.

Upstream & downstream products

Suppliers10 total

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
上海勤利医药科技有限公司15921357166 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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