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HCID 892Erstellt: 23. Oktober 2026

An inositol

https://huagongshe.com/de/chemical/892

Molekülstruktur von An inositol

Identifikatoren & physikalische Daten

CAS No.38876-99-2
SummenformelC6H12O6
Durchschnittliche Molmasse180,16 g/mol
Monoisotopische Masse180,0633881 g/mol
SMILESOC1C(O)C(O)C(O)C(O)C1O
InChIKeyCDAISMWEOUEBRE-UHFFFAOYSA-N
PubChem CID892
ChEMBLCHEMBL1231671
ChEBICHEBI:17268
EC No.207-681-5
DTXSIDDTXSID30110000

Chemische & physikalische Eigenschaften

XLogP-3,7
Polarare Oberfläche (TPSA)121
H-Brücken-Donoren6
H-Brücken-Akzeptoren6
Frei drehbare Bindungen0
Schwere Atome12
Formalladung0
Komplexität104
ArzneimittelPharmaceuticals -> Listed in ZINC15
KosmetikaHair conditioningAntistaticHumectant
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
Collision Cross Section148.6 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]128.61 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]151.95 Ų [M+Na]+ [CCS Type: DTMethod: stepped-field]125.53 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]131.5 Ų [M-H]-
Siedepunkt291.3±40.0 °C(Predicted)
Dichte2.038±0.06 g/cm3(Predicted)
pKa (Säurekonstante)12.63±0.70(Predicted)

Sicherheit & Vorschriften

GHS-EinstufungWarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.Not Classified
Regulatorische Informationenneo-Inositol: Does not have an individual approval but may be used under an appropriate group standardmuco-Inositol: Does not have an individual approval but may be used under an appropriate group standardL-chiro-Inositol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.cis-Inositol: Does not have an individual approval but may be used under an appropriate group standardallo-Inositol: Does not have an individual approval but may be used under an appropriate group standardD-chiro-Inositol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)Not Classified