Tetrahydropyran-4-ylacetic acid

HCID 2773575CAS 85064-61-5

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Grundinformationen

Standard-SMILES: O=C(O)CC1CCOCC1
InChIKey: PBXYNWPYMVWJAH-UHFFFAOYSA-N
Summenformel: C7H12O3
Durchschnittliche Molmasse: 144,17 g/mol
Monoisotopische Masse: 144,07864424

Namen und Bezeichner

Bevorzugter Name: Tetrahydropyran-4-ylacetic acid
IUPAC: 2-(oxan-4-yl)acetic acid
Englischer Name: Tetrahydropyranyl-4-acetic acid
Summenformel: C7H12O3
Molmasse: 144.17

Namen und Synonyme

tetrahydropyran-4-ylacetic acidRefChem:897195672-552-685064-61-5Tetrahydropyranyl-4-acetic acid2-(oxan-4-yl)acetic AcidTetrahydropyran-4-yl-acetic acid2-(tetrahydro-2h-pyran-4-yl)acetic acidMFCD016312042h-pyran-4-acetic acid, tetrahydro-2-(4-Tetrahydropyranyl)acetic Acid2-TETRAHYDROPYRAN-4-YLACETIC ACID

Weitere Namen anzeigen

Tetrahydropyranyl-4-aceti...Tetrahydro-4-pyranacetic acidTetrahydropyran-4-acetic acidTetrahydro-2H-pyran-4-acetic acidTetrahydropyran-4-acetic acid ,97%

tetrahydro-2h-pyran-4-ylacetic acidDTXSID10378565SY014496Tetrahydropyranyl-4-aceticacid(tetrahydro-pyran-4-yl)-acetic acid(Oxan-4-yl)acetic acidAM201102214Tetrahydropyranylacetic acid

Datenbank-Bezeichner

CAS: 85064-61-5
PubChem CID: 2773575
DTXSID: DTXSID10378565
EC Number: 672-552-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 116

Physikochemische Eigenschaften

Schmelzpunkt: 48 · 48-50°C
Siedepunkt: 285.1 · 285.1±13.0 °C(Predicted)
Dichte: 1.111 · 1.111±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.6 · 4.60±0.10(Predicted)
Aggregatzustand: solid
Farbe: White
InChI: 1S/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)
InChIKey: PBXYNWPYMVWJAH-UHFFFAOYSA-N
SMILES: OC(=O)CC1CCOCC1
CAS Datenbank: 85064 · 85064-61-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (20%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (20%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 1759
hs_code: 29329990
risk_code: 36/37/38-41-37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-22-39
hazard_class: 8
packing_group: Ⅲ
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenTetrahydropyranyl-4-acetic acid is mainly used as a protecting agent in organic synthesis, especially in the multi-step complex synthesis of organic molecules to protect functional groups such as hydroxyl or amino groups.