Basic information
- CAS
23676-09-7- Standard SMILES
CCOC(=O)c1ccc(OCC)cc1- InChIKey
HRAQMGWTPNOILP-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Overview
4-Ethoxy ethylbenzoate is a benzoate ester.
Names & identifiers
- Preferred name
- Ethyl 4-ethoxybenzoate
- IUPAC
- ethyl 4-ethoxybenzoate
- English name
- Ethyl 4-etoxybenzoate
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
Ethyl 4-ethoxybenzoate23676-09-7Benzoic acid, 4-ethoxy-, ethyl esterNSC-405367TD66HNX95XDTXSID6073443Ethoxy 4-etobRefChem:138765DTXCID0036922245-818-04-Ethoxybenzoic Acid Ethyl Ester4-Ethoxy ethylbenzoate
Show more names
PEEBethyl-4-ethoxyRARECHEM AL BI 0088P-ETHOXY ETHYL BENZOATEBenzoicacid,4-ethoxy-,et
MFCD00009116Ethyl p-ethoxybenzoate4-Ethoxybenzoic acid-ethyl esterBenzoic acid, p-ethoxy-, ethyl esterEthyl 4-etoxybenzoate4-ethoxyethylbenzoateethyl-4-ethoxybenzoateEINECS 245-818-0
Database identifiers
- CAS
23676-09-7- PubChem CID
- 90232
- DTXSID
DTXSID6073443- ChEBI
CHEBI:170059- UNII
- TD66HNX95X
- EC Number
- 245-818-0
- Nikkaji
- J242.645E
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 9 °C · 9°C
- Boiling point
- 145 · 145-150 °C (13 mmHg)
- Density
- 1.071 · 1.071
- refractive index
- 1.517 · 1.517-1.519
- Flash point
- 137 °C · 137°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Specific Gravity
- 1.07 · 1.07
- Water Solubility
- Not miscible or difficult to mix with water.
- BRN
- 2692236 · 2692236
- Stability
- Stable. Incompatible with strong oxidizing agents. Combustible.
- InChI
- 1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
- InChIKey
- HRAQMGWTPNOILP-UHFFFAOYSA-N
- SMILES
- O=C(OCC)C1=CC=C(OCC)C=C1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 68 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 4-ethoxy-, ethyl ester
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Benzoic acid, 4-ethoxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 4-ethoxy-, ethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 29189900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25-36-23
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationA class of drugs that act by inhibition of sodium influx through cell membranes. Blockade of sodium channels slows the rate and amplitude of initial rapid depolarization, reduces cell excitability, and reduces conduction velocity.
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-ethoxy-, ethyl ester: ACTIVE
Applications
UsesIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
Upstream & downstream products
Upstream raw materials
Related reactions
8 records
Compound notes
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