3-(Prop-2-yn-1-yloxy)propanoic acid

HCID 287934

Notes Reactions

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Basic information

CAS: 55683-37-9
Standard SMILES: C#CCOCCC(=O)O
InChIKey: GMFDYXLFHSFUHE-UHFFFAOYSA-N
Molecular formula: C6H8O3
Average molar mass: 128.13 g/mol
Monoisotopic mass: 128.04734412

Names & identifiers

Preferred name: 3-(Prop-2-yn-1-yloxy)propanoic acid
IUPAC: 3-prop-2-ynoxypropanoic acid
English name: 3-(2-Propynyloxy)propanoic acid
Molecular formula: C6H8O3
Molecular weight: 128.13

Names & synonyms

3-(prop-2-yn-1-yloxy)propanoic acidDTXSID70302043RefChem:495952DTXCID20253177831-069-255683-37-9Propargyl-PEG1-Acid3-prop-2-ynoxypropanoic acid3-(2-Propynyloxy)propanoic acid3-(Prop-2-ynyloxy)propanoic acidAlkyne-PEG1-COOHMFCD10689189

Show more names

Propargyl-PEG1-PA3-prop-2-ynoxypropanoicaci

3-(2-Propyn-1-yloxy)propanoic AcidPropanoic acid, 3-(2-propynyloxy)-Propargyl-PEG1-COOHNSC148228orb1909304Propargyl-PEG1-acid >=95%SCHEMBL34898283-(Prop-2-ynyloxy)propionic acid

Database identifiers

CAS: 55683-37-9
PubChem CID: 287934
DTXSID: DTXSID70302043
EC Number: 831-069-2
Nikkaji: J113.066H

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 130

Physicochemical properties

Boiling point: 265.8 · 265.8±20.0 °C(Predicted)
Density: 1.14 · 1.140±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
pka: 4.19 · 4.19±0.10(Predicted)
form: Liquid
color: Colorless to light yellow
InChI: InChI=1S/C6H8O3/c1-2-4-9-5-3-6(7)8/h1H,3-5H2,(H,7,8)
InChIKey: GMFDYXLFHSFUHE-UHFFFAOYSA-N
SMILES: C(O)(=O)CCOCC#C
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+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

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

DescriptionPropargyl-PEG1-acid is a crosslinker with a propargyl group and a carboxylic acid group. The carboxylic acid reacts with primary amine under the activation of HATU or EDC. The propargyl group can participate in copper catalyzed azide-alkyne Click Chemistry reactions.

UsesThis is a crosslinker with an alkyne group on one end and a carboxyl group on the other end. The alkyne can be used to attach to an azide using copper-catalyzed click chemistry. The compound contains a single PEG unit to help improve solubility.