ethyl (3R)-4-cyano-3-hydroxybutanoate

• ChemBase ID: 70818
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(C[C@@H](CC#N)O)OCC
• Canonical SMILES: CCOC(=O)C[C@@H](CC#N)O
• InChI: InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
• InChIKey: LOQFROBMBSKWQY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-4-cyano-3-hydroxybutanoate
• IUPAC Traditional name: ethyl (3R)-4-cyano-3-hydroxybutanoate
• Synonyms: Ethyl (R)-(-)-4-cyano-3-hydroxybutyate; (R)-(-)-4-Cyano-3-hydroxybutyric acid ethyl ester; (R)-(-)-4-Cyano-3-hydroxybutyratic acid, ethyl ester; Ethyl (R)-(-)-4-cyano-3-hydroxybutyrate; (R)-(-)-4-氰-3-羟基丁酸乙酯; (R)-(-)-4-氰基-3-羟基丁酸乙酯

Database IDs

• CAS Number: 141942-85-0
• EC Number: 430-220-6
• MDL Number: MFCD00270839
• Beilstein Number: 1764513; 5328715
• PubChem SID: 162036528; 24871647
• PubChem CID: 2733879

CALCULATED PROPERTIES

• Acid pKa: 14.338616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46816704
• LogD (pH = 7.4): -0.4681671
• Log P: -0.46816704
• Molar Refractivity: 37.9965 cm^3
• Polarizability: 14.938807 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 270 °C(lit.); 270°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.114; 1.114 g/mL at 25 °C(lit.)
• Refractive Index: 1.4480; n20/D 1.448(lit.)
• Optical Rotation: [α]25/D -5°, neat; -4.5 (neat)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: NCCH2CH(OH)CH2CO2C2H5

DETAILS

Sigma Aldrich - 479772

Packaging
1, 5 g in glass bottle