Ethyl (3S)-4-cyano-3-hydroxybutanoate
Properties
- Molecular formula
- C7H11NO3
- Molar mass
- 157.17 g/mol
- Exact mass
- 157.0739 Da
- logP
- 0.21Crippen estimate
- Polar surface area
- 70.3 Ų
- H-bond donors / acceptors
- 1 / 4
- Rotatable bonds
- 4
- Stereocentres
- Sin SMILES atom order
Hazards
Warning
- H302 Harmful if swallowed20% of notifiers
- H312 Harmful in contact with skin20% of notifiers
- H315 Causes skin irritation20% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled20% of notifiers
- H335 May cause respiratory irritation20% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
312745-91-8SMILES
CCOC(=O)C[C@H](CC#N)OInChIKey
LOQFROBMBSKWQY-LURJTMIESA-NInChI
InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- Ethyl (S)-4-cyano-3-hydroxybutyrate
Work with Ethyl (3S)-4-cyano-3-hydroxybutanoate
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Diethyl 3-hydroxyglutarate32328-03-371 % similar
Ethyl 4-chloro-3-hydroxybutyrate10488-69-461 % similar
(±)-Ethyl 3-hydroxyhexanoate2305-25-161 % similar
Ethyl (3S)-4-chloro-3-hydroxybutanoate86728-85-061 % similar
Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate90866-33-461 % similar
Ethyl (3S)-4-bromo-3-hydroxybutanoate95537-36-361 % similar
Ethyl cyanoacetate105-56-656 % similar
Ethyl (3R)-3-hydroxybutanoate24915-95-553 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds