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Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
cyclohex-1-enyl-malonic acid diethyl ester structure
cyclohex-1-enyl-malonic acid diethyl ester structure

cyclohex-1-enyl-malonic acid diethyl ester

CAS No.:1405-41-0
Molecular Weight:1488.785
1. Names and Identifiers
1.1 Name
cyclohex-1-enyl-malonic acid diethyl ester
1.2 Synonyms

Cyclohex-1-enyl-malonsaeure-diaethylester Cyclohexenylmalonsaeure-diethylester

1.3 CAS No.
1405-41-0
1.4 CID
6419933
1.5 Molecular Formula
C20H28N2O6 (isomer)
1.6 Inchi
InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19;1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;8-19,25-28H,4-7,21-24H2,1-3H3;8-18,24-27H,3-7,20-23H2,1-2H3;(H2,1,2,3,4)/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+;8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+;8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-;/m110./s1
1.7 InChkey
RDEIXVOBVLKYNT-HDZPSJEVSA-N
1.8 Canonical Smiles
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N.CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC.CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)N)N)O.OS(=O)(=O)O
1.9 Isomers Smiles
C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N.C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC.C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O.OS(=O)(=O)O
2. Properties
3.1 Melting point
218-237℃
3.1 Precise Quality
1505.88000
3.1 PSA
719.38000
3.1 logP
-1.26180
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R42/43
4.1 Safety Statements
S23;S36/37;S45
4.1 Hazard Declaration
H317-H334
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P280-P342 + P311
4.1 WGK Germany
2
4.1 RTECS
LY2625000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

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

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:1488.785g/mol
  • Molecular Formula:C20H28N2O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:1487.86917571
  • Monoisotopic Mass:1487.86917571
  • Complexity:1930
  • Rotatable Bond Count:19
  • Hydrogen Bond Donor Count:26
  • Hydrogen Bond Acceptor Count:40
  • Topological Polar Surface Area:710
  • Heavy Atom Count:101
  • Defined Atom Stereocenter Count:38
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
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