Basic information
- CAS
40983-58-2- Standard SMILES
COC(=O)C1=CC(O)C(O)C(O)C1- InChIKey
LSNUUAUXWJZSFD-UHFFFAOYSA-N- Molecular formula
- C8H12O5
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.06847348
Overview
Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate is a carbonyl compound.
Names & identifiers
- Preferred name
- Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
- IUPAC
- methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
- English name
- Methyl (-)-shikimate
- Molecular formula
- C8H12O5
- Molecular weight
- 188.18
Names & synonyms
methyl 3,4,5-trihydroxycyclohexene-1-carboxylate40983-58-2METHYL 3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLATEmethyl 3,4,5-trihydroxycyclohex-1-enecarboxylateMFCD08274584NSC280656orb3172298SCHEMBL1716907DTXSID40961363CHEBI:182136Methyl (3R,4S,5R)-3,4,5-Trihydroxy-1-cyclohexenecarboxylateAKOS027439524
Show more names
(-)-ShikimateMethyl (-)-shikimateShikimic Acid Impurity 9methyl3,4,5-trihydroxycyclohexene-1-carboxylateMethyl (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, methyl ester, (3R,4S,5R)-
AS-0235NSC-280656SY326748T130465
Database identifiers
- CAS
40983-58-2- PubChem CID
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 114 · 114-115°C
- Boiling point
- 317.3 · 317.3±42.0 °C(Predicted)
- Density
- 1.489 · 1.489±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Very Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 13.48 · 13.48±0.70(Predicted)
- color
- White to Off-White
- HS Code
- 29181998 · 29181998
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
- hs_code
- 29181998
Chemistry & industry
Applications
UsesA common biosynthetic precursor
Upstream & downstream products
Downstream products
Suppliers25 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
成都仪睿生物科技有限公司18224028459 18224028459 · [email protected]
成都仪捷睿生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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