2-keto-L-Gulonic acid

HCID 102424CAS 342385-52-8

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Grundinformationen

Standard-SMILES: O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: VBUYCZFBVCCYFD-NUNKFHFFSA-N
Summenformel: C6H10O7
Durchschnittliche Molmasse: 194,14 g/mol
Monoisotopische Masse: 194,04265265

Namen und Bezeichner

Bevorzugter Name: 2-keto-L-Gulonic acid
IUPAC: (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
Englischer Name: 2-KETO-L-GULONIC ACID
Summenformel: C6H12O8
Molmasse: 212.15

Namen und Synonyme

2-Keto-L-gulonic acid526-98-7L-xylo-Hex-2-ulosonic acidL-xylo-2-Hexulosonic acidL-sorbosonic acid(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acidL-Xylohexulosonic acid2-Oxo-l-gulonic acidL-KetoidonateL-sorbosonate2-Dehydro-L-idonateI49386U15C

Weitere Namen anzeigen

Ascorbic acid impurity C CRS2-KETO-L-GULONIC ACID HYDRATE2-Keto-L-culonic acid2-Keto-L-gulonic acid H2O (1:x)2-Keto-L-gulonic acid hydrate,90%2-Keto-L-gulonic acid hydrateE chemL-xylo-2-Hexulosonicacid, hydrate (9CI)L-xylo-2-Hexulosonic acid, hydrate (1:?)(3S,4R,5S)-3,4,5,6-Tetrahydroxy-2-oxohexanoic acid xhydrate

DTXSID901031512CHEBI:36602RefChem:87760GlyTouCan:G17407TXDTXCID101516528G17407TX208-403-52-oxo-L-gulonate

Datenbank-Bezeichner

CAS: 342385-52-8、526-98-7
PubChem CID: 102424
DTXSID: DTXSID901031512
ChEBI: CHEBI:19543
UNII: I49386U15C
EC Number: 208-403-5、627-666-0
Nikkaji: J15.074F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -2,9
Polarare Oberfläche (TPSA): 135 Å²
H-Brücken-Donoren: 5
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 5
Schwere Atome: 13
Formalladung: 0
Komplexität: 201

Physikochemische Eigenschaften

Schmelzpunkt: 159 · 159-162 °C
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
Löslichkeit: DMSO (Slightly), Water (Slightly)
Aggregatzustand: Solid
Farbe: Off-White to Pale Beige
Stabilität: Hygroscopic
InChI: InChI=1/C6H10O7.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-4,7-10H,1H2,(H,12,13);1H2/t2-,3+,4-;/s3
InChIKey: AJDGHHWRQQMMDK-KORJBYCENA-N
SMILES: [C@@H](O)(C(=O)C(=O)O)[C@H](O)[C@@H](O)CO.O |&1:0,7,9,r|

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 05-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2059

Hazard Classes and Categories · 2 Einträge

Eye Irrit. 2 (50%)；Eye Irrit. 2 (50%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 05-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2059

Sicherheitsdaten

risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenL-xylo-2-Hexulosonic Acid Hydrate is the direct precursor of vitamin C (A786990); a physiological antioxidant and coenzyme for a number of hydroxylation reactions. Required for collagen synthesis and widely distributed in plants and animals. Inadequate intake results in deficiency syndromes such as scurvy. Also used as an antimicrobial and antioxidant in foodstuffs.