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Home> Encyclopedia > Hot Product Listed C   > CROTONIC ACID SEC-BUTYL ESTER
62929-91-3 structure

CROTONIC ACID SEC-BUTYL ESTER

Iupac Name:8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride
CAS No.:62929-91-3
Molecular Weight:326.82
Molecular Formula:C30H42I2N2O2 (isomer)
Names and Identifiers
Synonyms

(E)-2-Butenoic acid 1-methylpropyl ester AKOS 92214 CROTONIC ACID SEC-BUTYL ESTER S-BUTYL CROTONATE sec -Butyl Crotonate Sec-butyl (2E)-2-butenoate sec-Butyl Crotonate

Inchi
InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H
InChkey
AEQDBKHAAWUCMT-UHFFFAOYSA-N
Canonical Smiles
CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl
Isomers Smiles
CC[C@@H]([C@@H](C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl
Properties
Density
1.112
Boiling Point
°Cat760mmHg
Flash Point
114.5°C
HS Code
2933790090
Safety and Handling
Safety Statements
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and HCl.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:326.82g/mol
  • Molecular Formula:C30H42I2N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:326.14
  • Monoisotopic Mass:326.14
  • Complexity:397
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:81.6A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADDzhmAYyxoLAAgCI AiVSUACCAAAhIAAIiIAPTMgKNiLSkZOEcAhk1BHY2Yew4PQOoAABQAASEABAAAKAACQgAAAAAAAA AA==
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Recommended Suppliers
  • Tel:0086-431-81915458
  • Fax:0086-431-81915458
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:+86 25 83608920
  • Fax:+86 25 83203820
  • Tel:+86-(21)-58953700
  • Fax:+86-(21)-58953701
  • Tel:0755-86655561 81899190
  • Fax:0086-755-26510691
  • Tel:86 351 734 1915
  • Fax:+86 351 7436019
  • Tel:+44 (0) 117 916 3333
  • Fax:+44 (0) 117 916 3344
  • Tel:+1-(858)-201-6118
  • Fax:+1-(858)-201-6118
  • Tel:+41 (44) 805 76 76
  • Fax:
  • Tel:604 249 2899
  • Fax:604 540 0878
 
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