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Home> Hot Product Listed S   > Samarium,tris(2,4-pentanedionato-O,O')-, monohydrate, (OC-6-11)- (9CI)
11042-64-1 structure

Samarium,tris(2,4-pentanedionato-O,O')-, monohydrate, (OC-6-11)- (9CI)

CAS No.:11042-64-1
Molecular Weight:602.88600
Molecular Formula:C9H16N2 (isomer)
Names and Identifiers
Synonyms

4-hydroxypent-3-en-2-one AC1NNRAD samarium samarium(iii) acetylacetonate SAMARIUM(III) ACETYLACETONATE HYDRATE, 9 9.9+% sm(acac)2

Inchi
InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3
InChkey
FODTZLFLDFKIQH-UHFFFAOYSA-N
Canonical Smiles
CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
Isomers Smiles
CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)
C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
Properties
Melting Point
135-137°C
Vapour
3.38E-18mmHg at 25°C
Refractive Index
1.569
HS Code
2932999099
Safety and Handling
HazardClass
6.1
Safety
Hazard Codes XnRisk Statements 20/21/22-36/37/38-63Safety Statements 26-36WGK Germany 3
PackingGroup
II
Transport
UN 2811 6.1/PG II
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H310 Fatal in contact with skin

Precautionary statement(s)
Prevention

P262 Do not get in eyes, on skin, or on clothing.

P264 Wash ... thoroughly after handling.

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

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

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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:602.88600g/mol
  • Molecular Formula:C9H16N2
  • Compound Is Canonicalized:True
  • Exact Mass:602.434
  • Monoisotopic Mass:602.434
  • Complexity:1150
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:55.8A^2
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:9
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAAAAAAAAAAAGAAAAYAAAAAwYMGABgAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCI AiDSCAACCAAgIAAIiAAGiMgNJiKGMRqCcCMkwBELuYeAwPAPoAABAAAAQADAAAYAADCAAQAACAAA AA==
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