5-Methyl-1,3-dioxane-5-methanol

HCID 14278CAS 1121-97-7

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Grundinformationen

Standard-SMILES: CC1(CO)COCOC1
InChIKey: XZDDZTGNCUMJHI-UHFFFAOYSA-N
Summenformel: C6H12O3
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,07864424

Namen und Bezeichner

Bevorzugter Name: 5-Methyl-1,3-dioxane-5-methanol
IUPAC: (5-methyl-1,3-dioxan-5-yl)methanol
Englischer Name: 5-Hydroxymethyl-5-methyl-1,3-dioxane
Summenformel: C6H12O3
Molmasse: 132.16

Namen und Synonyme

5-Hydroxymethyl-5-methyl-1,3-dioxane5-Methyl-1,3-dioxane-5-methanol1,3-Dioxane-5-methanol, 5-methyl-m-DIOXANE-5-METHANOL, 5-METHYL-NSC 139452BRN 01044766MS07786ZBNSC-139452UNII-6MS07786ZBDTXSID201499205-19-02-00358 (Beilstein Handbook Reference)5-methyl-5-hydroxymethyl-1,3-dioxane

Weitere Namen anzeigen

5-methyl-m-dioxane-5-methano(5-METHYL-1,3-DIOXAN-5-YL)METHANOL5-Hydroxymethyl-5-methyl-1,3-dioxane,97%5-HYDROXYMETHYL-5-METHYL-1,3-DIOXANE 97%

5-METHYL-5-(1,3)DIOXANEMETHANOL(5-METHYL(1,3)DIOXAN-5-YL)METHANOLFORMALDEHYDE CYCLIC 2-(HYDROXYMETHYL)-2-METHYLTRIMETHYLENE ACETALRefChem:103085DTXCID20724111,3-Dioxane-5-methanol, 5-methyl-(9CI)654-807-31121-97-7

Datenbank-Bezeichner

CAS: 1121-97-7
PubChem CID: 14278
DTXSID: DTXSID20149920
UNII: 6MS07786ZB
EC Number: 654-807-3
Nikkaji: J42.116B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 86

Physikochemische Eigenschaften

Siedepunkt: 184.08 °C · 184.08°C (rough estimate)
Dichte: 1.12 · 1.12
Brechungsindex: 1.4565 · 1.4565-1.4585
pka: 14.58 · 14.58±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P332+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 InformationChemical: 1,3-Dioxane-5-methanol, 5-methyl-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Regulatorische Informationen

Regulatory InformationChemical: 1,3-Dioxane-5-methanol, 5-methyl-

Sicherheitsdaten

Toxizität: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04177,
safety_code: 24/25