3-Hydroxymethylpentan-2,4-diol

3-(Hydroxymethyl)pentane-2,4-diol

HCID 61234

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Grundinformationen

CAS: 921-20-0
Standard-SMILES: CC(O)C(CO)C(C)O
InChIKey: WPTUDAOQIXOMIQ-UHFFFAOYSA-N
Summenformel: C6H14O3
Durchschnittliche Molmasse: 134,17 g/mol
Monoisotopische Masse: 134,0942943

Namen und Bezeichner

Bevorzugter Name: 3-(Hydroxymethyl)pentane-2,4-diol
IUPAC: 3-(hydroxymethyl)pentane-2,4-diol
Lokaler Name: 3-Hydroxymethylpentan-2,4-diol
Englischer Name: 3-hydroxymethylpentane-2,4-diol
Summenformel: C6H14O3
Molmasse: 134.17356

Namen und Synonyme

3-(hydroxymethyl)pentane-2,4-diol921-20-0DTXSID30413703-Hydroxymethylpentane-2,4-diolEINECS 213-065-72,4-PENTANEDIOL, 3-(HYDROXYMETHYL)-2Z5R72DE0X3-Hydroxymethyl-2,4-pentanediolJ25.793ADTXCID10213702,4-dihydroxy-3-(hydroxymethyl)pentane3-(HYDROXYMETHYL)-2,4-PENTANEDIOL

Weitere Namen anzeigen

2-(1-Hydroxyethyl)-1,3-butanediol

RefChem:495309213-065-7UNII-2Z5R72DE0X2,4-dihydroxy-3-hydroxymethylpentaneSCHEMBL344706SCHEMBL6437769SCHEMBL9318411CHEMBL3187563

Datenbank-Bezeichner

CAS: 921-20-0
PubChem CID: 61234
DTXSID: DTXSID3041370
ChEMBL: CHEMBL3187563
UNII: 2Z5R72DE0X
EC Number: 213-065-7
Nikkaji: J25.793A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 60,7 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 66

Physikochemische Eigenschaften

Siedepunkt: 286.2 · 286.2±20.0 °C(Predicted)
Dichte: 1.106 · 1.106±0.06 g/cm3(Predicted)
pka: 14.48 · 14.48±0.20(Predicted)
EPA chemische Informationen: 2 · 2,4-Pentanediol, 3-(hydroxymethyl)- (921-20-0)

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 38 reports by companies from 1 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.