Octyl 2-furoate
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Basic information
- CAS
39251-88-2- Standard SMILES
CCCCCCCCOC(=O)c1ccco1- InChIKey
WVTHGLPXSATJHZ-UHFFFAOYSA-N- Molecular formula
- C13H20O3
- Average molar mass
- 224.3 g/mol
- Monoisotopic mass
- 224.1412445
Names & identifiers
- Preferred name
- Octyl 2-furoate
- IUPAC
- octyl furan-2-carboxylate
- English name
- FEMA 3518
- Molecular formula
- C13H20O3
- Molecular weight
- 224.3
Names & synonyms
octyl furan-2-carboxylateOctyl 2-furoateOctyl 2-furancarboxylate2-Furancarboxylic acid, octyl esterUNII-FO88UQ934JFEMA No. 3518FO88UQ934JEINECS 254-378-9OCTYL 2-FUROATE [FHFI]DTXSID301925032-Furancarboxylic acid, n.-octyl esterRefChem:167862
Show more names
OCTYLFUROATE2-Octyl furoateN-OCTYL 2-FUROATEOCTYL 2-FUROATE 98+%2-FUROIC ACID N-OCTYL ESTERn-Octyl2-Furancarboxylate>furan-2-carboxylicacidoctylester
DTXCID00114994254-378-9WVTHGLPXSATJHZ-UHFFFAOYSA-N39251-88-2n-Octyl 2-FurancarboxylateFEMA 3518MFCD00209524furan-2-carboxylic acid octyl ester
Database identifiers
- CAS
39251-88-2- PubChem CID
- 62901
- DTXSID
DTXSID30192503- ChEBI
CHEBI:174156- UNII
- FO88UQ934J
- EC Number
- 254-378-9
- Nikkaji
- J261.351D
Properties
Computed structural propertiesFilling in
- XLogP
- 4.6
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Boiling point
- 126 · 126-127 °C1 mm Hg(lit.)
- Density
- 0.988 g/mL · 0.988 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.472(lit.)
- FEMA
- 3518 · 3518 | OCTYL 2-FUROATE
- FLAVIS Number
- 13.073 · 13.073 | Octyl 2-furoate
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. oily waxy earthy mushroom creamy tallow
- Odor Type
- waxy
- JECFA Number
- 750 · 750
- InChI
- 1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3
- InChIKey
- WVTHGLPXSATJHZ-UHFFFAOYSA-N
- SMILES
- CCCCCCCCOC(=O)c1ccco1
- LogP
- 4.71 · 4.71
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
DescriptionOctyl 2-furoate has a waxy, caramel odor.
OccurrenceReported found in cooked blackberry.
Additional notes
DefinitionChEBI: Octyl 2-furoate is a carboxylic ester. It is functionally related to a 2-furoic acid.
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Related reactions
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Compound notes
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