Shikimic acid
Properties
- Molecular formula
- C7H10O5
- Molar mass
- 174.15 g/mol
- Exact mass
- 174.0528 Da
- Melting point
- 183–184.5 °C
- Boiling point
- 185–187 °C
- logP
- -1.52Crippen estimate
- Polar surface area
- 98.0 Ų
- H-bond donors / acceptors
- 4 / 4
- Rotatable bonds
- 1
- Stereocentres
- R, S, Rin SMILES atom order
Hazards
Danger
- H318 Causes serious eye damage86.1% of notifiers
Aggregated from 36 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264+P265, P280, P305+P354+P338, P317
Identifiers
CAS number
138-59-0SMILES
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1InChIKey
JXOHGGNKMLTUBP-HSUXUTPPSA-NInChI
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)-
- 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, [3R-(3α,4α,5β)]-
- (3R,4S,5R)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
- [3R-(3α,4α,5β)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
- (-)-Shikimic acid
- L-Shikimic acid
- NSC 59257
- (-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
Work with Shikimic acid
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
D-Arabinose10323-20-334 % similar
D-Lyxose1114-34-734 % similar
Arabinose147-81-934 % similar
Lyxose1949-78-634 % similar
Arabinose20235-19-234 % similar
L-Ribose24259-59-434 % similar
DL-Xylose25990-60-734 % similar
DL-Xylose41247-05-634 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds