Hexanoic acid, 2-hydroxy-, ethyl ester
Basic information
- CAS
52089-55-1- Standard SMILES
CCCCC(O)C(=O)OCC- InChIKey
MRYSSTRVUMCKKB-UHFFFAOYSA-N- Molecular formula
- C8H16O3
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.10994437
Overview
Ethyl 2-hydroxyhexanoate has been reported in Carica papaya with data available.
Names & identifiers
- Preferred name
- Hexanoic acid, 2-hydroxy-, ethyl ester
- IUPAC
- ethyl 2-hydroxyhexanoate
- English name
- ETHYL 2-HYDROXYCAPROATE
- Molecular formula
- C8H16O3
- Molecular weight
- 160.21
Names & synonyms
Hexanoic acid, 2-hydroxy-, ethyl esterRefChem:787343Ethyl 2-hydroxyhexanoate52089-55-1Ethyl 2-hydroxycaproateEthyl dl-2-hydroxycaproateEINECS 257-655-2124439-28-7Ethyl 2-hydroxyhexanoate #SCHEMBL309000Ethyl 2-(DL)-hydroxyhexanoateSCHEMBL5697342
Show more names
Ethyl (±)-2-hydroxycaproateEthyl 2-hydroxyhexanoate 98%ETHYL (+/-)-2-HYDROXYCAPROATEEthyl DL-2-hydroxycaproate,97%2-Hydroxycaproic acid ethyl esterETHYL 2-HYDROXYCAPROATE USP/EP/BP2-Hydroxyhexanoic acid ethyl ester
ETHYL alpha-HYDROXYCAPROATEEthyl 2-hydroxyhexanoate, 98%DTXSID309664482-hydroxy-hexanoic acid ethyl esterNSC 57377AKOS009156962SB84379AS-80088
Database identifiers
- CAS
52089-55-1、6946-90-3- PubChem CID
- 103589
- DTXSID
DTXSID30966448- EC Number
- 257-655-2
- Nikkaji
- J140.279J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 112
Physicochemical properties
- Boiling point
- 195 °C · 195 °C (lit.)
- Density
- 0.967 g/mL · 0.967 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.425(lit.)
- Flash point
- 210 °F · 210 °F
- pka
- 13.21 · 13.21±0.20(Predicted)
- Odor
- 100 % · at 100.00 %. fruity green
- Odor Type
- fruity
- biological source
- synthetic
- BRN
- 1704446 · 1704446
- Major Application
- flavors and fragrances
- InChI
- 1S/C8H16O3/c1-3-5-6-7(9)8(10)11-4-2/h7,9H,3-6H2,1-2H3
- InChIKey
- MRYSSTRVUMCKKB-UHFFFAOYSA-N
- SMILES
- CCCCC(O)C(=O)OCC
- LogP
- 1.489 · 1.489 (est)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationHexanoic acid, 2-hydroxy-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- hs_code
- 29181998
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
UsesEthyl 2-hydroxyhexanoate was used as starting material during the stereospecific synthesis of 2-fluorohexanoic acid.
General DescriptionEnantioselective transesterification reaction of ethyl 2-hydroxyhexanoate catalyzed by lipase has been reported.
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Related reactions
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Compound notes
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