CAS 121318-21-6 2-(But-3-yn-1-yloxy)acetic acid (HCID 19373374)

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Basic information

CAS: 121318-21-6
Standard SMILES: C#CCCOCC(=O)O
InChIKey: CSCYIHSLRZZOIB-UHFFFAOYSA-N
Molecular formula: C6H8O3
Average molar mass: 128.13 g/mol

Names & identifiers

Preferred name: 2-(But-3-yn-1-yloxy)acetic acid
IUPAC: 2-but-3-ynoxyacetic acid
English name: Acetic acid, 2-(3-butyn-1-yloxy)-
Molecular formula: C6H8O3
Molecular weight: 128.13

Names & synonyms

121318-21-62-(but-3-yn-1-yloxy)acetic acidRefChem:460075863-975-93-Butynyloxyacetic acid2-but-3-ynoxyacetic acid2-(But-3-ynyloxy)acetic acid3-?Butynyloxyacetic acid2-(3-Butyn-1-yloxy)acetic acidMFCD19231450Acetic acid, 2-(3-butyn-1-yloxy)-Acetic acid, (3-butynyloxy)-

Show more names

SCHEMBL35274672-(3-Butyn-1-yloxy)aceticacidCSCYIHSLRZZOIB-UHFFFAOYSA-NWEA31821AKOS006381899F88707EN300-6948257F982985

Database identifiers

CAS: 121318-21-6
PubChem CID: 19373374
EC Number: 863-975-9

Properties

Computed structural properties

XLogP: 0.2
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: 261.4 · 261.4±20.0 °C(Predicted)
Density: 1.14 · 1.140±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 3.37 · 3.37±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362

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

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H315-H318-H335
Precautionary statements: P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362