AG004F8C

87-79-6 | (3S,4R,5S)-1,3,4,5,6-Pentahydroxyhexan-2-one

AG004F8C

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CAS Number	87-79-6
Catalog Number	AG004F8C(AGN-PC-0OL9WA)
Chemical Name	(3S,4R,5S)-1,3,4,5,6-Pentahydroxyhexan-2-one
IUPAC Name	(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
InChI	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
InChI Key	BJHIKXHVCXFQLS-OTWZMJIISA-N
MDL Number	MFCD00151097
Molecular Formula	C6H12O6
Molecular Weight	180.1559
SMILES	O=C([C@@H](O)[C@H](O)[C@@H](O)CO)CO
UNII	NV2001607Y
Synonyms	D Sorbose, D-Sorbose, L Sorbose, L-Sorbose, Sorbose, 87-79-6, L-(-)-Sorbose, (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one, Sorbinose, keto-L-sorbose, Esorben, Sorbin, HSDB 780, L-Sorbinose, L-1,3,4,5,6-Pentahydroxyhexan-2-one, UNII-NV2001607Y, EINECS 201-771-8, L-xylo-2-Hexulose, NSC 97195, AI3-19425, L-1,2,3,4,5,6-Pentahydroxyhexan-2-one, CHEBI:13172, MFCD00151097, NV2001607Y, L(-)-Sorbose, 98%, DSSTox_CID_28630, DSSTox_RID_82900, DSSTox_GSID_48704, CAS-87-79-6, sorbose;, NCGC00166302-01, 3615-39-2, AK114271, Sol, Sorbose (VAN), L-xylo-hex-2-ulose, Sorbose, L- (VAN), AC1L1NK1, AC1Q77RZ, SCHEMBL32845, CHEMBL1615232, DTXSID1048704, CTK3E8870, KS-00000JID, Sorbose, L- (VAN) (8CI), BJHIKXHVCXFQLS-OTWZMJIISA-N, KS-00000XX4, Tox21_113100, ANW-38906, GC3235, ZINC90225648, Tox21_113100_1, EBD2205177, RTR-038132, NCGC00344523-01, AK-43999, AS-35336, SC-11374, AJ-128547, AX8022950, LS-145690, TR-038132, FT-0628016, ST24034512, L-(-)-Sorbose, for biotechnological purposes, >=98.0% (sum of enantiomers, HPLC), L-sorbose, sorbose, D(-)-Fructose, Erythrohexulose, L-Sorbitol, L-xylo-Hexulose, Sorbose, L-, L(-)-Sorbose, L-Sor, L- -SORBOSE, CID6904, AR-1J3431, C6-H12-O6, TC-S 7003, L-Sorbose, 99% - 250G 250g, L(-) Sorbose 99% for biochemistry 25gm, 57-48-7, 3748-39-8, 847950-09-8,

Complexity	147
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	180.063g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	180.156g/mol
Monoisotopic Mass	180.063g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	118A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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