2-Methyl-2-(1-methylpropyl)propan-1,3-diol

1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-

HCID 98076CAS 813-60-5

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Grundinformationen

Standard-SMILES: CCC(C)C(C)(CO)CO
InChIKey: MSRXHJALEMAKGB-UHFFFAOYSA-N
Summenformel: C8H18O2
Durchschnittliche Molmasse: 146,23 g/mol
Monoisotopische Masse: 146,13067981

Namen und Bezeichner

Bevorzugter Name: 1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-
IUPAC: 2-butan-2-yl-2-methylpropane-1,3-diol
Lokaler Name: 2-Methyl-2-(1-methylpropyl)propan-1,3-diol
Englischer Name: 2-methyl-2-(1-methylpropyl)propane-1,3-diol
Summenformel: C8H18O2
Molmasse: 146.23

Namen und Synonyme

1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-2-Methyl-2-(1-methylpropyl)propane-1,3-diol1,3-Propanediol, 2-sec-butyl-2-methyl-EINECS 212-387-5NSC 74471DTXSID30883585EC 212-387-5RefChem:415701DTXCID501021264212-387-5813-60-52-butan-2-yl-2-methylpropane-1,3-diol

Weitere Namen anzeigen

2-Methyl-2-sec-butyl-1,3-propanediol2-SEC-BUTYL-2-METHYL-1,3-PROPANEDIOL2-sec-butyl-2-methyl-propane-1,3-diol2-Methyl-2-(1-methylpropyl)propan-1,3-diol2-Methyl-2-(1-methylpropyl)-1,3-propanediol

2-(sec-Butyl)-2-methylpropane-1,3-diol2-(butan-2-yl)-2-methylpropane-1,3-diolNSC744711, 2-sec-butyl-2-methyl-SCHEMBL4528201, 2-methyl-2-(1-methylpropyl)-NSC-74471AKOS022504668

Datenbank-Bezeichner

CAS: 813-60-5
PubChem CID: 98076
DTXSID: DTXSID30883585
EC Number: 212-387-5
Nikkaji: J193.195D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 87

Physikochemische Eigenschaften

Schmelzpunkt: 53 °C · 53 °C
Siedepunkt: 92 · 92-97 °C(Press: 0.1 Torr)
Dichte: 0.937 · 0.937±0.06 g/cm3(Predicted)
pka: 14.51 · 14.51±0.10(Predicted)
EPA chemische Informationen: 1 · 1,3-Propanediol, 2-methyl-2-(1-methylpropyl)- (813-60-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H334 (95.1%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264+P265, P271, P280, P284, P304+P340, P305+P354+P338, P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 41 reports by companies.；There are 2 notifications provided by 40 of 41 reports by companies with hazard statement code(s).；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: 28-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11297

Hazard Classes and CategoriesEye Dam. 1 (97.6%)；Resp. Sens. 1 (95.1%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 28-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11297

Sicherheitsdaten

tsca: TSCA listed

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-: ACTIVE

Darstellung

synthetische2-methyl-2-(1-methylpropyl)propane-1,3-diol can be made via 2,3-dimethylbutanal by simultaneous aldol addition and Cannizzaro reaction with formaldehyde. The diol itself is not commercially available.