CAS 20828-66-4 4-(2-Thienyl)butanoic acid methyl ester (HCID 140766)

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Basic information

CAS: 20828-66-4
Standard SMILES: COC(=O)CCCc1cccs1
InChIKey: FUTXOYOSYBCRBT-UHFFFAOYSA-N
Molecular formula: C9H12O2S
Average molar mass: 184.26 g/mol
Monoisotopic mass: 184.05580062

Names & identifiers

Preferred name: 4-(2-Thienyl)butanoic acid methyl ester
IUPAC: methyl 4-thiophen-2-ylbutanoate
English name: 4-(2-Thienyl)butanoic acid methyl ester
Molecular formula: C9H12O2S
Molecular weight: 184.26

Names & synonyms

20828-66-44-(2-Thienyl)butanoic acid methyl ester2-Thiophenebutanoic acid, methyl esterMethyl 4-(2-thienyl)butanoateDTXSID90174946RefChem:97088DTXCID2097437FUTXOYOSYBCRBT-UHFFFAOYSA-Nmethyl 4-(thiophen-2-yl)butanoatemethyl 4-thien-2-ylbutanoatemethyl 4-thiophen-2-ylbutanoateMethyl-4-(2-thienyl)butyrate

Show more names

methylthiolbutyrateSCHEMBL2222434CHEMBL4778672methyl4-(thiophen-2-yl)butanoateHMS1730J02AKOS0079424624-thiophen-2-yl-butyric acid methyl esterCS-0227194

Database identifiers

CAS: 20828-66-4
PubChem CID: 140766
DTXSID: DTXSID90174946
ChEMBL: CHEMBL4778672
EC Number: 999-074-3

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 147

Physicochemical properties

Boiling point: 116 · 116.0-116.5 °C
Density: 1.118 · 1.118±0.06 g/cm3(Predicted)
form: solid
InChI: 1S/C9H12O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,7H,2,4,6H2,1H3
InChIKey: FUTXOYOSYBCRBT-UHFFFAOYSA-N
SMILES: O=C(OC)CCCC1=CC=CS1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+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.