Grundinformationen
- Standard-SMILES
CC(=O)Oc1ccc(CO)cc1- InChIKey
FKMVNGWJGSSDCF-UHFFFAOYSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Überblick
4-acetoxybenzyl alcohol is an aromatic primary alcohol that is benzyl alcohol in which the hydrogen at position 4 is substituted by an acetyloxy group. It is a member of phenyl acetates, a member of benzyl alcohols and an aromatic primary alcohol. It is functionally related to a benzyl alcohol.
Namen und Bezeichner
- Bevorzugter Name
- 4-Acetoxybenzyl alcohol
- IUPAC
- [4-(hydroxymethyl)phenyl] acetate
- Englischer Name
- 4-(Hydroxymethyl)phenyl acetate
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
4-acetoxybenzyl alcohol6309-46-2p-Acetoxybenzyl alcohol4-(hydroxymethyl)phenyl acetateBenzenemethanol, 4-(acetyloxy)-4-(acetyloxy)benzenemethanolCCRIS 5113AI3-31974NSC 42564acetic acid 4-(hydroxymethyl)phenyl esterCHEBI:156306DTXSID50212414
Weitere Namen anzeigen
4-Acetoxybenzyl alcohol 97%p-Hydroxymethylphenol acetateAcetic acid 4-hydroxymethylphenyl esterBenzyl alcohol, p-hydroxy-, acetate (8CI)
RefChem:97610DTXCID50134905694-374-8[4-(hydroxymethyl)phenyl] acetateMFCD02752162Benzenemethanol,4-(acetyloxy)-NSC-42564D80495
Datenbank-Bezeichner
- CAS
6309-46-2- PubChem CID
- 95906
- DTXSID
DTXSID50212414- ChEBI
CHEBI:156306- UNII
- DVR9D9HM52
- EC Number
- 694-374-8
- Nikkaji
- J1.151.651C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 148
Experimentelle und physikochemische Eigenschaften
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physikochemische Eigenschaften
- Schmelzpunkt
- 37 · 37-42℃
- Siedepunkt
- 110 ℃ · 110℃ (0.001 Torr)
- Dichte
- 1.169 g/mLat · 1.169g/mLat 25℃
- Brechungsindex
- 20 · n20/D 1.529
- Flammpunkt
- 110 °C · >110°C
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- liquid
- pka
- 14.19 · 14.19±0.10(Predicted)
- Farbe
- Clear, faint yellow
- InChI
- 1S/C9H10O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5,10H,6H2,1H3
- InChIKey
- FKMVNGWJGSSDCF-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1ccc(CO)cc1
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2915390090
- risk_code
- 43
- hazard_code
- Xi
- safety_code
- 36/37
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Skin Sens. 1
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