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Home> Hot Product Listed D   > D-xylo-Heptitol, 2,3-anhydro-4,5,7-trideoxy- (9CI)
25254-50-6 structure

D-xylo-Heptitol, 2,3-anhydro-4,5,7-trideoxy- (9CI)

Iupac Name:1-[3,5-bis(2-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-2-ol
CAS No.:25254-50-6
Molecular Weight:261.366
Molecular Formula:C4H6CAO6 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C12H27N3O3/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)18/h10-12,16-18H,4-9H2,1-3H3
InChkey
QUGSRMKLRLHUHU-UHFFFAOYSA-N
Canonical Smiles
CC(CN1CN(CN(C1)CC(C)O)CC(C)O)O
Properties
Vapour
1.3E-08mmHg at 25°C
Refractive Index
1.513
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:261.366g/mol
  • Molecular Formula:C4H6CAO6
  • Compound Is Canonicalized:True
  • Exact Mass:261.205
  • Monoisotopic Mass:261.205
  • Complexity:193
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:70.4A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAACAAACBThgAYDAAMAAgAA AAAAAAAAAAAAAAAAAAAIAACCEAAAAAAEAAAIAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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