Ethyl 3-(furan-3-yl)-3-oxopropanoate

HCID 336409

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Basic information

CAS: 36878-91-8
Standard SMILES: CCOC(=O)CC(=O)c1ccoc1
InChIKey: OVPIQFGJQAQWAJ-UHFFFAOYSA-N
Molecular formula: C9H10O4
Average molar mass: 182.17 g/mol
Monoisotopic mass: 182.0579088

Names & identifiers

Preferred name: Ethyl 3-(furan-3-yl)-3-oxopropanoate
IUPAC: ethyl 3-(furan-3-yl)-3-oxopropanoate
English name: Ethyl 3-oxo-3-(furan-3-yl)propanoate
Molecular formula: C9H10O4
Molecular weight: 182.17

Names & synonyms

ethyl 3-(furan-3-yl)-3-oxopropanoateDTXSID00319785RefChem:594750DTXCID00270908842-893-736878-91-8ethyl 3-oxo-3-(furan-3-yl)propanoateMFCD00011566ethyl 3-(3-furyl)-3-oxopropanoateethyl 3-oxo-3-(3-furyl)propionateEthyl beta-oxo-3-furanpropionateNSC350548

Show more names

ETHYL-3-FUROYL-ACETATEethyl β-oxo-3-furanpropionateEthyl β-oxo-3-furanpropionateEthyl 3-(3-furyl)-3-oxopropionate2-[3-furanyl(oxo)methyl]butanoateEthyl beta-oxo-3-furanpropionate,97%

ethyl 3-(3-furyl)-3-oxo-propanoateethyl 3-oxo-3-(furan-3-yl)propionateCHEMBL413269SCHEMBL1642808OVPIQFGJQAQWAJ-UHFFFAOYSA-NAKOS009157086ethyl 3-(3-furanyl)-3-oxopropionateEthyl 3-(fur-3-yl)-3-oxopropanoate

Database identifiers

CAS: 36878-91-8
PubChem CID: 336409
DTXSID: DTXSID00319785
ChEMBL: CHEMBL413269
EC Number: 842-893-7
Nikkaji: J364.692K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 56.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 200

Physicochemical properties

Boiling point: 113 · 113-116 °C/4 mmHg (lit.)
Density: 1.153 g/mL · 1.153 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.489(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
InChI: 1S/C9H10O4/c1-2-13-9(11)5-8(10)7-3-4-12-6-7/h3-4,6H,2,5H2,1H3
InChIKey: OVPIQFGJQAQWAJ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)c1ccoc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: Eyeshields, Gloves
WGK Germany: 3 · 3
HS Code: 29321900 · 29321900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.