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87-99-0 structure

Xylitol

Iupac Name:(2S,4R)-pentane-1,2,3,4,5-pentol
CAS No.:87-99-0
EINECS(EC#): 201-788-0
Molecular Weight:152.14578
Molecular Formula:C5H12O5 (isomer)
1. Names and Identifiers
1.1 Synonyms

(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol (2R,3r,4S)-pentane-1,2,3,4,5-pentol (2R,3S,4S)-Pentane-1,2,3,4,5-pentaol (2R,3s,4S)-pentane-1,2,3,4,5-pentol (2R,3s,4S)-Pentane-1,2,3,4,5-pentot (2R,4S)-pentane-1,2,3,4,5-pentol (2S,4R)pentane-1,2,3,4,5-pentaol (2S,4R)-pentane-1,2,3,4,5-pentol 1,2,3,4,5-PENTAHYDROXYPENTANE 1,2,3,4,5-PentahydroxypentaneXylite 1,2,3,4,5-pentanepentol 1,2,3,4,5-Pentanepentot 1,2,3,4,5-Pentanot 127873-EP2275398A1 127873-EP2295402A2 127873-EP2374783A1 127873-EP2377841A1 16277-71-7 2088-EP2272822A1 2088-EP2275417A2 2088-EP2284162A2 2088-EP2284163A2 2088-EP2292234A1 2088-EP2292612A2 2088-EP2301938A1 2088-EP2305254A1 2088-EP2311842A2 2088-EP2314584A1 2088-EP2371811A2 2088-EP2377849A2 353ZQ9TVDA 4-01-00-02832 (Beilstein Handbook Reference) 488-81-3 5DCF4F57-E023-469A-B4F3-91E8349A6705 6684F574-C267-40CB-8828-12F2550E58D0 87-99-0 A0171 AC1L1NKP AC1Q59QK Adonit Adonite Adonito adonitol Adonitol (7CI) Adonitol, >=99% Adonitol, 99+% Adonitol, BioReagent, suitable for cell culture Adonitol, BioXtra, >=99.0% (HPLC) Adonitot Adonitrot Adonitt AKOS015903403 AKOS015915193 bmse000062 bmse000129 bmse000886 BRN 1720523 BRN 1720524 C00379 C00474 C5H12O5 CAS-87-99-0 CCG-214167 Certified Reference Material CHEBI:15963 CHEBI:17151 CHEMBL1865120 CHEMBL3137744 CHEMBL96783 CS-2987 CS-6043 D-Adonitol DB01904 D-ribitol D-ribitol (incorrect) DS-11416 DSSTox_CID_22514 DSSTox_GSID_42514 DSSTox_RID_80046 DTXSID7042514 D-XYLITOL E967 EC 201-788-0 EINECS 201-788-0 EINECS 207-685-7 Epitope ID:114702 Epitope ID:114703 Eutrit Fluorette FT-0631414 FT-0656634 HEBKCHPVOIAQTA-NGQZWQHPSA-N HEBKCHPVOIAQTA-SCDXWVJYSA-N HEBKCHPVOIAQTA-ZXFHETKHSA-N HSDB 7967 HY-100582 HY-N0538 I14-19011 I14-19012 I14-7373 K573 K-9195 Kannit Klinit KS-00000Y00 Kylit L-ribitol L-ribitol (incorrect) LS-162656 L-xylitol meso-ribitol meso-xylitol MFCD00064291 MFCD00064292 MLS002695898 N1725 NCGC00165982-01 NCGC00165982-02 NCGC00258609-01 Newtol NSC 16868 NSC 25283 Pentitot QSPL 191 RB0 ribitol Ribitol (6CI,8CI,9CI) Ribitol (Adonitol) Ribitol, Adonite, 488-81-3 ribitol-adonitol s2612 s4546 SCHEMBL15318 SCHEMBL1924966 SCHEMBL4250 SMR001562099 ST50411707 SW220290-1 Tox21_201056 UNII-353ZQ9TVDA UNII-VCQ006KQ1E UNII-YFV05Y57M9 component HEBKCHPVOIAQTA-SCDXWVJYSA-N UNII-YFV05Y57M9 component HEBKCHPVOIAQTA-ZXFHETKHSA-N VCQ006KQ1E Wood sugar alcohol WURCS=2.0/1,1,0/[h212h]/1/ WURCS=2.0/1,1,0/[h222h]/1/ X-7000 Xylisorb Xylisorb 300 Xylisorb 700 XYLIT Xylitab 100 Xylitab 300 Xylitab DC XYLITE Xylite (sugar) Xylitol [INN:BAN:JAN:NF] Xylitol [USAN] Xylitol C Xylitol, >=99% Xylitol, 99+% Xylitol, analytical standard Xylitol, European Pharmacopoeia (EP) Reference Standard Xylitol, Pharmaceutical Secondary Standard Xylitol, United States Pharmacopeia (USP) Reference Standard Xylitol, Vetec(TM) reagent grade, >=99% Xylitol,(S) Xyliton Xylooligosaccharide xylo-Pentitol ZINC100014205 ZINC100018612 ZINC18068098

1.2 Inchi
InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
1.3 InChkey
HEBKCHPVOIAQTA-NGQZWQHPSA-N
1.4 Canonical Smiles
C(C(C(C(CO)O)O)O)O
1.5 Isomers Smiles
C([C@H](C([C@H](CO)O)O)O)O
2. Properties
2.1 Appearance
white crystalline powder
2.2 Density
1.525
2.3 Melting Point
92-96℃
2.4 Boiling Point
215~217℃
2.5 Vapour
2.47X10-3 mm Hg at 25 deg C (est)
2.6 Flash Point
261.9 °C
2.7 Solubility
soluble in water
2.8 Stability
Xylitol is stable to heat but is marginally hygroscopic. Caramelization can occur only if it is heated for several minutes near ist boiling point. ... Milled and specialized granulated grades of xylitol have a tendency to cake and should therefore be used within 9 to 12 months. Aqueous xylitol solutions have been reported to be stable, even on prolonged heating and storage.
2.8 Stability
2.9 HS Code
2905491000
3. Safety and Handling
3.1 Hazard Codes
Xi
3.2 Risk Statements
36/37/38
3.3 Safety Statements
S24/25
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight:152.14578g/mol
  • Molecular Formula:C5H12O5
  • XLogP3-AA:_2.5
  • Exact Mass:152.068473
  • Monoisotopic Mass:152.068473
  • Complexity:76.1
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:101
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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