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Home> Encyclopedia > Hot Product Listed 5   > 5-Hexenoic acid,4,6,6-trichloro-3,3-dimethyl-, ethyl ester
521-18-6 structure

5-Hexenoic acid,4,6,6-trichloro-3,3-dimethyl-, ethyl ester

Iupac Name:(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CAS No.:521-18-6
Molecular Weight:290.44
Molecular Formula:C11H9CLN2O2 (isomer)
Names and Identifiers
Synonyms

ethyl 4,6,6-trichloro-3,3-dimethyl hexeno-5-ate ethyl 4,6,6-trichloro-3,3-dimethyl-hex-5-enoate

Inchi
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
InChkey
NVKAWKQGWWIWPM-ABEVXSGRSA-N
Canonical Smiles
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
Isomers Smiles
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
Properties
Density
1.293
Melting Point
178-183 °C
Boiling Point
645.6°Cat760mmHg
Refractive Index
1.4709 (estimate)
Flash Point
218.6°C
Alpha
27 o
Safety and Handling
Risk Statements
61-40-39/23/24/25-23/24/25-11
Safety Statements
53-36/37/39-45-36/37-16
HazardClass
6.1
Safety

Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of Cl.

Toxicity
1.    

orl-rat LD50:3166 mg/kg

    GISAAA    Gigiena i Sanitariya. 55 (7)(1990),93.
2.    

orl-mus LD50:3200 mg/kg

    GISAAA    Gigiena i Sanitariya. 55 (7)(1990),93.
3.    

orl-gpg LD50:3600 mg/kg

    GISAAA    Gigiena i Sanitariya. 55 (7)(1990),93.
PackingGroup
II
Transport
UN1230 - class 3 - PG 2 - Methanol, solution
Specification

 Ethyl 3,3-dimethyl-4,6,6-trichloro-5-hexenoate , its cas register number is 59897-92-6. It also can be called BRN 2048863 ; 5-Hexenoic acid, 3,3-dimethyl-4,6,6-trichloro-, ethyl ester . When Ethyl 3,3-dimethyl-4,6,6-trichloro-5-hexenoate (CAS NO.59897-92-6) is heated to decomposition. it emits toxic vapors of Cl.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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:290.44g/mol
  • Molecular Formula:C11H9CLN2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:290.225
  • Monoisotopic Mass:290.225
  • Complexity:459
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:7
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAI AIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAIAADAAA AA==
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