raffinose, pure

Description

raffinose, pure is identified by CAS 512-69-6, molecular formula C18H32O16 and molecular weight 504.17 g/mol. UNII N5O3QU595M; ChEBI 16634; InChIKey MUPFEKGTMRGPLJ-ZQSKZDJDSA-N. Melting Point: 80 °C; Solubility: 203 mg/mL; Collision Cross Section: 197 Ų [M-H]-.

Identification

CAS Registry Number	512-69-6
PubChem CID	439242
Molecular formula	C18H32O16
Molecular weight	504.17 g/mol
IUPAC name	(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChIKey	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
UNII (FDA)	N5O3QU595M
ChEBI ID	CHEBI:16634

Computed Descriptors

Molecular Weight	504.4
XLogP3	-5.8
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	504.16903493
Monoisotopic Mass	504.16903493
Topological Polar Surface Area	269
Heavy Atom Count	34
Formal Charge	0

Physical & Chemical Properties

Melting Point	80 °C
Solubility	203 mg/mL
Collision Cross Section	197 Ų [M-H]-
Collision Cross Section	208.2 Ų [M+Na]+
Collision Cross Section	211.76 Ų [M+Cl]-
Collision Cross Section	210.51 Ų [M+HCOO]-

Physical description & handling notes

• Pentahydrate: Solid; [Merck Index] Solid; [Sigma-Aldrich MSDS]
• Solid
• 208.9 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
• 197.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
• 209 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
• 208.72 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]

Regulatory Status

GHS notification summary	100% (34 / 34)

GHS Hazard Classification

GHS notification summary	100% (34 / 34)

Documented Uses

• A trisaccharide composed of 1 mol each of D-galactose, D-glucose, and D-fructose; Found in Australian manna and cottonseed meal; [Merck Index]
• Use (kg; approx.) in Germany (2009): >10
• Consumption (g per capita; approx.) in Germany (2009): 0.000122
• .alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl O-.alpha.-D-galactopyranosyl-(1.fwdarw.6)-: ACTIVE

Synonyms

RAFFINOSE; Melitose; 512-69-6; Gossypose; Melitriose; D-Raffinose; 6G-alpha-D-galactosylsucrose; Raffinose, pure; N5O3QU595M; DTXSID8041111; CHEBI:16634; NSC-2025; alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-; NSC-170228; RefChem:9106; GlyTouCan:G40178VU

Frequently Asked Questions

What are the CAS number and molecular formula of raffinose, pure?

CAS 512-69-6; molecular formula C18H32O16; molecular weight 504.17 g/mol.

What other names is raffinose, pure known by?

RAFFINOSE, Melitose, 512-69-6, Gossypose, Melitriose, D-Raffinose.

Is raffinose, pure classified as hazardous?

100% of GHS notifications report no hazard classification (34 of 34).

What are the key physical properties of raffinose, pure?

Melting Point: 80 °C; Solubility: 203 mg/mL; Collision Cross Section: 197 Ų [M-H]-; Collision Cross Section: 208.2 Ų [M+Na]+.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.