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Home> Hot Product Listed V   > Vanadium,bis(6-methyl-2,4-heptanedionato-O,O')oxo- (9CI)
59122-46-2 structure

Vanadium,bis(6-methyl-2,4-heptanedionato-O,O')oxo- (9CI)

Iupac Name:methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CAS No.:59122-46-2
Molecular Weight:382.541
Molecular Formula:O5SV (isomer)
Names and Identifiers
Synonyms

2,4-Heptanedione,6-methyl-, vanadium complex bis(6-methylheptane-2,4-dionato-O,O')oxovanadium

Inchi
InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1
InChkey
OJLOPKGSLYJEMD-URPKTTJQSA-N
Canonical Smiles
CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O
Isomers Smiles
CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O
Properties
Vapour
5.64E-12mmHg at 25°C
Refractive Index
1.51
Safety and Handling
Risk Statements
R60;R61;R25
Safety Statements
53-22-36/37/39-45
Transport
UN 2810
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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:382.541g/mol
  • Molecular Formula:O5SV
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:382.272
  • Monoisotopic Mass:382.272
  • Complexity:487
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:83.8A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADVSggAICCAAABgCI AKDSCAAAAAAgAAAICAEAAAgAEBYAAQAAQAAE4AAIAAOKyOCOgAAAAAAAAAAAAAAAAAAAAIAADAAA AA==
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