Basic information
- CAS
6309-46-2- Standard SMILES
CC(=O)Oc1ccc(CO)cc1- InChIKey
FKMVNGWJGSSDCF-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Overview
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.
Names & identifiers
- Preferred name
- 4-Acetoxybenzyl alcohol
- IUPAC
- [4-(hydroxymethyl)phenyl] acetate
- English name
- 4-(Hydroxymethyl)phenyl acetate
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
4-acetoxybenzyl alcohol6309-46-2p-Acetoxybenzyl alcohol4-(hydroxymethyl)phenyl acetateBenzenemethanol, 4-(acetyloxy)-4-(acetyloxy)benzenemethanolCCRIS 5113AI3-31974NSC 42564acetic acid 4-(hydroxymethyl)phenyl esterCHEBI:156306DTXSID50212414
Show more names
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
Database identifiers
- CAS
6309-46-2- PubChem CID
- 95906
- DTXSID
DTXSID50212414- ChEBI
CHEBI:156306- UNII
- DVR9D9HM52
- EC Number
- 694-374-8
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 37 · 37-42℃
- Boiling point
- 110 ℃ · 110℃ (0.001 Torr)
- Density
- 1.169 g/mLat · 1.169g/mLat 25℃
- refractive index
- 20 · n20/D 1.529
- Flash point
- 110 °C · >110°C
- storage temp.
- 2 · 2-8°C
- form
- liquid
- pka
- 14.19 · 14.19±0.10(Predicted)
- color
- 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
- FDA UNII
- 9 D9HM52 · DVR9D9HM52
Safety & regulation
GHS classification
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.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- wgk
- 3
- hs_code
- 2915390090
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Suppliers40 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
上海骏腾医药科技有限公司15900602605 15900602605 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
成都海品信医药科技有限公司85114309 18982182443 · [email protected]
Related reactions
16 records
Compound notes
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