Tetrahydropyran-2-ylmethanol

Tetrahydropyran-2-methanol

HCID 7524CAS 100-72-1

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Grundinformationen

Standard-SMILES: OCC1CCCCO1
InChIKey: ROTONRWJLXYJBD-UHFFFAOYSA-N
Summenformel: C6H12O2
Durchschnittliche Molmasse: 116,16 g/mol
Monoisotopische Masse: 116,08372962

Überblick

2-Methanol tetrahydropyran is a member of oxanes.

Namen und Bezeichner

Bevorzugter Name: Tetrahydropyran-2-methanol
IUPAC: oxan-2-ylmethanol
Lokaler Name: Tetrahydropyran-2-ylmethanol
Englischer Name: TETRAHYDROPYRAN-2-METHANOL
Summenformel: C6H12O2
Molmasse: 116.16

Namen und Synonyme

TETRAHYDROPYRAN-2-METHANOL100-72-12-Hydroxymethyltetrahydropyran2H-Pyran-2-methanol, tetrahydro-Tetrahydropyran-2-carbinolPyran-2-methanol, tetrahydro-2-(Hydroxymethyl)tetrahydropyran2-Methanol tetrahydropyran2-TetrahydropyranilcarbinolTetrahydropyran-2-ylmethanolTetrahydropyranyl-2-methanol2-Methyloltetrahydro-1,4-pyran

Weitere Namen anzeigen

(TETRAHYDRO-2H-PYRAN-2-YL)METHANOLWLN: T6OTJ B1QUNII:JR71SUM5E9TIMTEC-BB SBB008943[(2R)-2-oxanyl]methanolOXACYCLOHEXYL-2-METHANOL2-methanoltetrahydropyranetrahydropyran-2-methanoltetrahydro-pyran-2-methano

NSC 5221Tetrahydro-2H-pyran-2-methanolJR71SUM5E9EINECS 202-882-4BRN 0102998AI3-14307NSC-52215-17-03-00136 (Beilstein Handbook Reference)

Datenbank-Bezeichner

CAS: 100-72-1
PubChem CID: 7524
DTXSID: DTXSID40870441
ChEBI: CHEBI:228990
UNII: JR71SUM5E9
EC Number: 202-882-4
Nikkaji: J35.394I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 63,5

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other

Vapor Pressure0.1 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 187 °C · 187°C
Siedepunkt: 187 °C · 187 °C (lit.)
Dichte: 1.027 g/mL · 1.027 g/mL at 25 °C (lit.)
Dampfdichte: 4.02 · 4.02 (vs air)
Dampfdruck: 0.4 mm · 0.4 mm Hg ( 20 °C)
Brechungsindex: 20 · n20/D 1.458(lit.)
Flammpunkt: 200 °F · 200 °F
storage temp.: Refrigerator
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
pka: 14.48 · 14.48±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Colourless
BRN: 102998 · 102998
Henry's Law Constant: 6.5 · 6.5×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI: 1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
InChIKey: ROTONRWJLXYJBD-UHFFFAOYSA-N
SMILES: OCC1CCCCO1
LogP: 0.16 · 0.160 (est)
CAS Datenbank: 100 · 100-72-1(CAS DataBase Reference)
NIST chemische Informationen: -2 · Tetrahydropyran-2-methanol(100-72-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information2H-Pyran-2-methanol, tetrahydro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA mild-to-severe skin and severe eye irritant; Dermal LD50 (rabbit) = 4 mL/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Tetrahydropyran.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)