1-Pentyn-3-ol

HCID 92981CAS 4187-86-4

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Grundinformationen

Standard-SMILES: C#CC(O)CC
InChIKey: LBSKEFWQPNVWTP-UHFFFAOYSA-N
Summenformel: C5H8O
Durchschnittliche Molmasse: 84,12 g/mol
Monoisotopische Masse: 84,05751487

Namen und Bezeichner

Bevorzugter Name: 1-Pentyn-3-ol
IUPAC: pent-1-yn-3-ol
Lokaler Name: 1-Pentyn-3-ol
Englischer Name: 1-PENTYN-3-OL
Summenformel: C5H8O
Molmasse: 84.12

Namen und Synonyme

1-Pentyn-3-ol4187-86-4DTXSID50871060RefChem:76903DTXCID10818734224-063-0Pent-1-yn-3-olEthylethynylcarbinolMFCD000045721-pentyne-3-olEthyl ethynyl carbinolEINECS 224-063-0

Weitere Namen anzeigen

Pentynol1-pentylyne-3-ol1-Pentyn-3-ol>1-Pentyn-3-ol 98%1-Pentyn-3-ol,98%(3S)-1-pentyn-3-olEthyl ethynyl carbinol,99%

NSC 60556BRN 10984091-Pentyn-3-ol, 98%AI3-286041-Pentine-3-ol3-hydroxy-1-pentineethynyl-ethyl carbinolSCHEMBL17414

Datenbank-Bezeichner

CAS: 4187-86-4
PubChem CID: 92981
DTXSID: DTXSID50871060
EC Number: 224-063-0
Nikkaji: J147.969E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 67

Physikochemische Eigenschaften

Schmelzpunkt: -24.1 °C · -24.1°C (estimate)
Siedepunkt: 124 °C · 124 °C
Dichte: 0.975 g/mL · 0.975 g/mL at 25 °C(lit.)
Dampfdichte: 1 · 1 (vs air)
Brechungsindex: 20 · n20/D 1.434(lit.)
Flammpunkt: 85 °F · 85 °F
storage temp.: 2 · Sealed in dry,2-8°C
pka: 13.28 · 13.28±0.20(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Yellow to Green
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1098409 · 1098409
InChI: 1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3
InChIKey: LBSKEFWQPNVWTP-UHFFFAOYSA-N
SMILES: CCC(O)C#C
CAS Datenbank: 4187 · 4187-86-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (89.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (87%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 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

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 3 (100%)；Acute Tox. 3 (89.1%)；Acute Tox. 3 (87%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1986 3/PG 3
hs_code: 29052900
RTECS-Nr.: SC4758500
risk_code: 10-23/24/25
hazard_code: T
safety_code: 16-36/37/39-45
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 3