3-Butene-1,2-diol

HCID 10338CAS 497-06-3

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Grundinformationen

Standard-SMILES: C=CC(O)CO
InChIKey: ITMIAZBRRZANGB-UHFFFAOYSA-N
Summenformel: C4H8O2
Durchschnittliche Molmasse: 88,11 g/mol
Monoisotopische Masse: 88,0524295

Überblick

major industrial chemical; structure given in first source

Namen und Bezeichner

Bevorzugter Name: 3-Butene-1,2-diol
IUPAC: but-3-ene-1,2-diol
Lokaler Name: 3-Buten-1,2-diol
Englischer Name: 3-Butene-1,2-diol
Summenformel: C4H8O2
Molmasse: 88.11

Namen und Synonyme

3-BUTENE-1,2-DIOL497-06-33,4-Dihydroxy-1-butene1,2-Dihydroxy-3-butenePP8001HM3TRefChem:499468207-835-1but-3-ene-1,2-diol1-Butene-3,4-diolMFCD0023941086161-40-23,4-Dihydroxy-1-butene; Erythrol;

Weitere Namen anzeigen

ErythrolEPB(TM) DIOL3-buten-1,2-diolR,S-3-BUTENE-1,2-DIOL(±)-3-Butene-1,2-Diol

EINECS 207-835-1Butene glycolAI3-07552CCRIS 9376( inverted exclamation markA)-3-Butene-1,2-diolUNII-PP8001HM3TSCHEMBL93405SCHEMBL4634738

Datenbank-Bezeichner

CAS: 497-06-3、86161-40-2
PubChem CID: 10338
DTXSID: DTXSID60870564
UNII: PP8001HM3T
EC Number: 207-835-1
Nikkaji: J25.059G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 6
Formalladung: 0
Komplexität: 42,8

Experimentelle und physikochemische Eigenschaften

PolymersPlastics & Rubber -> Other Monomers

Vapor Pressure0.24 [mmHg]

Physical DescriptionClear colorless liquid with a mild odor of alcohol; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 15.1 °C · 15.1°C (estimate)
Siedepunkt: 195 °C/733 · 195 °C/733 mmHg (lit.)
Dichte: 1.047 g/mL · 1.047 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.462
Flammpunkt: 222 °F · 222 °F
storage temp.: -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
pka: 13.68 · 13.68±0.20(Predicted)
Wichte: 1.047 · 1.047
Farbe: Clear Colorless
BRN: 1633578 · 1633578
Henry's Law Constant: 7.8 · 7.8×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
InChIKey: ITMIAZBRRZANGB-UHFFFAOYSA-N
SMILES: C(O)C(O)C=C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.

Gefahrenhinweise

Hazards Summary · 1 Eintrag

Causes changes in urine in 4-week inhalation studies of rats and mice; Causes other liver changes and hypoglycemia in acute intraperitoneal studies of mice; Intraperitoneal LD50 (rat) = 250 mg/kg; [RTECS] A reactive monomer that gradually polymerizes at room temperature; An irritant; [Acros Organics MSDS] See 1,4-Dihydroxy-2-butene and 3-Buten-2-ol.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

F: 10
wgk: 3
risk_code: 36/37/38-20/21/22
hazard_code: Xn
safety_code: 36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral