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Home> Hot Product Listed 2   > 2-Azetol,4-ethenyl-1,4-dihydro-1,4-dimethyl-(9CI)
155206-00-1 structure

2-Azetol,4-ethenyl-1,4-dihydro-1,4-dimethyl-(9CI)

Iupac Name:(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CAS No.:155206-00-1
Molecular Weight:415.574
Molecular Formula:C6H15N3 (isomer)
Names and Identifiers
Synonyms

2-azetol, 4-ethenyl-1,4-dihydro-1,4-dimethyl- (9ci) 4-ethenyl-1,4-dimethylazet-2-ol

Inchi
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
InChkey
AQOKCDNYWBIDND-FTOWTWDKSA-N
Canonical Smiles
CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O
Isomers Smiles
CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)O)O)
O
Properties
Melting Point
66-68°C
Boiling Point
347.6°C at 760 mmHg
Vapour
9.94E-17mmHg at 25°C
Refractive Index
1.591
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Eye irritation, Category 2

Germ cell mutagenicity, Category 1B

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H312 Harmful in contact with skin

H319 Causes serious eye irritation

H340 May cause genetic defects

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

P201 Obtain special instructions before use.

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

Response

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

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

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

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.

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:415.574g/mol
  • Molecular Formula:C6H15N3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:415.272
  • Monoisotopic Mass:415.272
  • Complexity:541
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:89.8A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAHgAQCAAADRThmAYyAILAAgCI AiFSEAACAAAgAAAIiIEIAIgINDKAkRCEcAAl1gCImAfYwKAOgAAAAAAAAAAAAAAAAAAAAIQADAAA AA==
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