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141942-85-0 structure

Ethyl (R)-(-)-4-cyano-3-hydroxybutyate

Iupac Name:ethyl (3R)-4-cyano-3-hydroxybutanoate
CAS No.:141942-85-0
EINECS(EC#): 604-264-3; 430-220-6
Molecular Weight:157.169
Molecular Formula:C7H11NO3 (isomer)
1. Names and Identifiers
1.1 Synonyms

(3R)-4-Cyano-3-hydroxybutyric acidethyl ester (r)-(-)-4-cyano-3-hydroxybutyric acid ethyl ester (R)-(-)-ETHYL 4-CYANO-3-HYDROXYBUTYRATE (r)-(-)-ethyl4-cyano-3-hydroxybutyrate (r)-3-hydroxy-4-cyanobutyric acid ethyl ester (r)4-cyano-3-hydroxy butyric acid ethyl ester (r)-4-cyano-3-hydroxybutyric acid ethyl ester (r)-4-cyano-3-hydroxybutyric acid, ethyl ester (r)-4-cyano-3-hydroxybutyricacidethylester (r)-4-cyano-3-hydroxy-butyricacidethylester (r)-ethyl 4-cyano-3-hydroxybutanoate (r)-ethyl 4-cyano-3-hydroxybutyrate (S)-4-CYANO-3-HYDROXYBUTANOATE ETHYL (s)-ethyl 4-cyano-3-hydroxybutyrate AB0011943 AC-6759 AJ-40787 ak-50683 AM84382 AN-9729 AX8003848 BC206908 BR-50683 Butanoicacid, 4-cyano-3-hydroxy-, ethyl ester, (R)- c-03671 cc-01134 CJ-09614 DB-009738 DS-1230 DTXSID10370024 ethyl - -4-cyano-3-hydroxybutyate ethyl (3r)-4-cyano-3-hydroxy-butanoate ethyl (r)-(-)-4-cyano-3-hydroxy butyrate ethyl (r)-(-)-4-cyano-3-hydroxybutyrate ethyl (r)-(-)-4-cyano-3-hydroxybutyrate, 95% ETHYL (R)-4-CYANO-3-HYDROXYBUTANOATE Ethyl (R)-4-cyano-3-hydroxybutyrate ethyl (r)-4-cyano-3-hydroxy-butyrate ETHYL (S)-4-CYANO-3-HYDROXYBUTANOATE ethyl(r)-(-)-4-cyano-3-hydroxybutyrate ethyl-(r)-(+)-4-cyano-3-hydroxybutanoate ethyl-(r)-4-cyano-3-hydroxy butanoate ethyl(r)-4-cyano-3-hydroxybutyrate I14-4468 LOQFROBMBSKWQY-ZCFIWIBFSA-N LP054237 mfcd00270839 MOLPORT-002-499-444 OR001631 RP22096 RTR-005386 SBB067618 SC-01051 SCHEMBL391523 ST2412857 SY007879 TL8006150 ZINC2562594

1.2 Inchi
InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
1.3 InChkey
LOQFROBMBSKWQY-ZCFIWIBFSA-N
1.4 Canonical Smiles
CCOC(=O)CC(CC#N)O
1.5 Isomers Smiles
CCOC(=O)C[C@@H](CC#N)O
2. 3D Conformer
3. Properties
3.1 Appearance
yellow liquid
3.2 Density
1.114
3.3 Boiling Point
270℃
3.4 Vapour
1.75E-05mmHg at 25°C
3.5 Refractive Index
1.448
3.6 Flash Point
>110℃
3.7 Alpha
-5 o (NEAT)
3.8 Solubility
Soluble
3.9 HS Code
29269090
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S26;S36
4.4 Safety

Safty information about?Ethyl (R)-(-)-4-cyano-3-hydroxybutyate (CAS NO.141942-85-0) is:
Hazard Codes:?IrritantXi
Risk Statements 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany: 1

4.5 Specification

?Ethyl (R)-(-)-4-cyano-3-hydroxybutyate , its cas register number is 141942-85-0. It also can be called?ethyl (3R)-4-cyano-3-hydroxybutanoate . It is a?yellow liquid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight:157.169g/mol
  • Molecular Formula:C7H11NO3
  • Compound Is Canonicalized:True
  • Exact Mass:157.074
  • Monoisotopic Mass:157.074
  • Complexity:170
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:70.3A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBShgAICCAAABgAY BACQCAAAAAAAAAAAAAEAAAAAkBYAAAACQAAFIAAAAAiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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