Methyl L-xylo-2-hexulosonate
Basic information
- CAS
3031-98-9- Standard SMILES
COC(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO- InChIKey
KPHIBLNUVRGOGU-LMVFSUKVSA-N- Molecular formula
- C7H12O7
- Average molar mass
- 208.17 g/mol
- Monoisotopic mass
- 208.05830272
Names & identifiers
- Preferred name
- Methyl L-xylo-2-hexulosonate
- IUPAC
- methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
- English name
- Methyl 2-keto-L-gulonate
- Molecular formula
- C7H12O7
- Molecular weight
- 208.17
Names & synonyms
3031-98-9Methyl 2-keto-L-gulonateMethyl L-xylo-hexulosonateMethyl L-xylo-2-hexulosonate2-Keto-L-gulonic acid methyl esterIF3VWH6PCFNSC-163924DTXSID50184405RefChem:1089586DTXCID20106896(3S,4R,5S)-Methyl 3,4,5,6-tetrahydroxy-2-oxohexanoateL-xylo-2-Hexulosonic acid, methyl ester
Show more names
Methyl L-xylo-hex-2-ulosonateNsc163924Wln: Q1yqyqyqvvo1Vitamin C Impurity DMethyl L-xylohexulosonateVitamin C, EP, Impurity DAscorbic Acid BP Impurity DSodium Ascorbate Impurity D2-Keto-L-gulonsuremethylester
Xylohexulosonic acid, methyl estermethyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoatemethyl L-sorbosonateL-xylo-2-Hexulosonic Acid Methyl EsterAscorbic Acid EP Impurity DGulonic acid, 2-keto-, methyl ester, L-MFCD00021987methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxo-hexanoate
Database identifiers
- CAS
3031-98-9- PubChem CID
- 200979
- DTXSID
DTXSID50184405- UNII
- IF3VWH6PCF
- EC Number
- 608-464-1
- Nikkaji
- J14.987J
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 158 · 158-159℃
- Boiling point
- 495.4 · 495.4±45.0 °C(Predicted)
- Density
- 1.532 · 1.532±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Water (Slightly, Sonicated)
- pka
- 11.28 · 11.28±0.20(Predicted)
- form
- Solid
- color
- Pale Brown to Light Brown
- Stability
- Hygroscopic, Unstable In Acidic Solution
- InChI
- InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4+,5-/m0/s1
- InChIKey
- KPHIBLNUVRGOGU-LMVFSUKVSA-N
- SMILES
- C(OC)(=O)C([C@H]([C@@H]([C@H](CO)O)O)O)=O
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 VWH6PCF · IF3VWH6PCF
- Symbol(GHS)
- 7 · GHS07
- Signal word
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesL-xylo-2-Hexulosonic Acid, Methyl Ester is an intermediate in the synthesis of Vitamin C (A786990),a physiological antioxidant, an essential nutrients and a cofactor in various enzyme catalyzed reactions.
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Related reactions
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Compound notes
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