Benzyl ether
Athanor · official
C7H8O · 108.14 g/mol
IUPAC name: phenylmethanol
Also called Bn, OBn, benzyl protecting group
WarningHarmful if swallowed · May cause an allergic skin reaction · Causes serious eye irritationNames and identifiers
- IUPAC name
- phenylmethanol
- Synonyms
- Bn, OBn, benzyl protecting group
+ 39 more
benzyl alcohol, phenylmethanol, benzenemethanol, phenylcarbinol, Benzenecarbinol, Hydroxytoluene, Benzoyl alcohol, alpha-Toluenol, Phenylmethyl alcohol, (Hydroxymethyl)benzene, Phenolcarbinol, alpha-hydroxytoluene, Alcool benzylique, Benzal alcohol, Methanol, phenyl-, benzylic alcohol, Benzylicum, hydroxymethylbenzene, Phenylcarbinolum, Ulesfia, Alcohol, Benzyl, Alcohol bencilico, alcoholum benzylicum, FEMA No. 2137, NCI-C06111, Alcool benzilico, DTXSID5020152, Alcohol,benzyl, Alcohol benzylicus, NSC-8044, LKG8494WBH, INS NO.1519, INS-1519, DTXCID70152, CHEBI:17987, E-1519, hydroxytoluenes, Protocoxil, phenyl carbinol
- Molecular formula
- C7H8O
- Empirical formula
- C7H7*O
- Molecular weight
- 108.14 g/mol
- Exact mass
- 108.05751
- CAS number
- 100-51-6
- PubChem CID
- 244
- Canonical SMILES
- C1=CC=C(C=C1)CO
- Isomeric SMILES
- C1=CC=C(C=C1)CO
- InChI
- InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
- InChIKey
- WVDDGKGOMKODPV-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
TemperaturePressureDensity
- Appearance
- Water-white liquid[5]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Benzyl alcohol appears as a clear colorless liquid with a pleasant odor. Slightly denser than water. Flash point 194 °F. Boiling point 401 °F. Contact may irritate skin, eyes, and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals. [1] CAMEO Chemicals – Gas Vapor; Liquid; Liquid; Liquid; Wet Solid; Other Solid; CBI; Other Solid [2] EPA Chemical Data Reporting (CDR) – COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs) – A clear colorless liquid with a pleasant odor. [4] Occupational Safety and Health Administration (OSHA) –shown Water-white liquid [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 140 - Melting point
- -15.4 °C[6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source −15.3 °C 4.5 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. −15 °C -15 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) −15.3 °C 4.5 °F [4] Occupational Safety and Health Administration (OSHA) −15.4 °Cshown -15.4 °C [6] PAC Chemical Database, U.S. Department of Energy - Boiling point
- 205.31 °C @760 [mmHg][6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source 205 °C 401 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 205 °C 205 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 205 °C 401 °F [4] Occupational Safety and Health Administration (OSHA) 205.3 °Cshown 205.31 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy - Density
- 1.0419 @ 24°C[6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source – 1.05 at 1515 °F (USCG, 1999) - Denser than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. – Relative density (water = 1): 1.04 [3] ILO-WHO International Chemical Safety Cards (ICSCs) – 1.05 [4] Occupational Safety and Health Administration (OSHA) –shown 1.0419 @ 24°C [6] PAC Chemical Database, U.S. Department of Energy 6 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
- Solubility in water
- Solubility in water, g/100ml: 4[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source – 10 to 50 mg/mL at 70 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. – In water, 42,900 mg/L at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 398 – In water, 35,000 mg/L at 20 °C [5] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. 3rd ed. New York, NY: Van Nostrand Reinhold Co., 1996., p. 310 –shown Solubility in water, g/100ml: 4 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - log P
- log Kow = 1.10[5]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source –shown log Kow = 1.10 [5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 31 – 1.1 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - pKa
- pKa = 15.40[5]
- Vapor pressure
- Vapor pressure, Pa at 20 °C: 13.2[3]
5 values
3 of 4 sources agree on it (most common value).
Value As written Source 0.1 mmHg 0.1 mmHg at 68 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 1 mmHg 1 mmHg at 136 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 0.094 mmHg 0.094 mm Hg at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989. 0.099 mmHgshown Vapor pressure, Pa at 20 °C: 13.2 [3] ILO-WHO International Chemical Safety Cards (ICSCs) 0.1 mmHg 0.1 mmHg@68 °F [4] Occupational Safety and Health Administration (OSHA) - Flash point
- 93 °C (200 °F) (closed cup)[5]
6 values
2 of 4 sources agree on it (most common value).
Value As written Source 101 °C 213 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 104 °C 220 °F (105 °C) (open cup) [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 140 93 °Cshown 200 °F (93 °C) (closed cup) [5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-18 96 °C 96 °C (205 °F) (Closed cup) [5] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for Benzyl Alcohol. Product Number: 305197, Version 4.8 (Revision Date 06/02/2014). Available from, as of October 7, 2014: https://www.sigmaaldrich.com/safety-center.html 93 °C 93 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs) 101 °C 213 °F [4] Occupational Safety and Health Administration (OSHA) - Autoignition temperature
- 436 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 436 °C 817 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. 436 °C 817 °F (436 °C) [5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-18 436 °Cshown 436 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 8
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.14
- H-bond donors
- 0 computed here · PubChem 1
- H-bond acceptors
- 1
- Rotatable bonds
- 2 computed here · PubChem 1
- TPSA (Ų)
- 9.2 computed here · PubChem 20.2
- Formal charge
- 0
- XLogP3
- 1.1 PubChem
- Complexity
- 55 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
Elemental analysis
- C78.48%
- H6.59%
- *0.00%
- O14.93%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 1.67 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.98 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.56 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 107.13
- log P ≤ 5 (Crippen): 1.67
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 1
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Harmonized EU classification (CLP Annex VI). Source [7].
- Harmful or irritant
- H302Harmful if swallowed
- H317May cause an allergic skin reaction
- H319Causes serious eye irritation
Precautionary statements: P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501
View all classifications (5)
- [7] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH302, H317, H319
- [8] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 4746) of reports.
- [8] European Chemicals Agency (ECHA) · 4,746 reports · WarningH319, H332
- [8] European Chemicals Agency (ECHA) · WarningH302, H312, H315, H319, H332, H335
- [5] Hazardous Substances Data Bank (HSDB) · WarningH302, H312, H315, H332, H401
Exposure limits
- MAK (Maximale Arbeitsplatz Konzentration): 22 mg/m[3]
First aid
- Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
- Fresh air, rest. Refer for medical attention.[3]
- Remove contaminated clothes. First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again.[3]
- First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[3]
Storage
- Separated from strong oxidants.[3]
- Benzyl alcohol is stored in stainless steel tanks. Because benzyl alcohol oxidizes readily, it is advisable to cover the surface of the liquid with nitrogen.[5]
- ... Store in places that are cool ... Provide adequate ventilation ... Locate the storage area ... Away from areas of fire hazard. Highly flammable materials must be kept apart from powerful oxidizing agents, materials susceptible to spontaneous heating, explosives ...[5]
- Store at a temp not exceeding 40 °C in airtight containers. Protect from light.[5]
Incompatibilities
- Mixtures with sulfuric acid decompose expliosively at 180 °C.[5]
- ... Incompatible with oxidizing agents.[5]
- Possible problems ... May occur when polystyrene syringes are used with certain types of drug products that contain paraaldehyde, benzaldehyde, and benzyl alcohol since these agents can extract and dissolve the plastic. At times the rubber tip of the plunger may release a constituent to the drug product.[5]
- Benzyl alcohol containing acidic constituents and dissolved iron was found to polymerize with a rapid temperature increase when heated in excess of 100 °C. Amines, pyridene, and alkali hydroxides act as inhibitors and prevent polymerization.[5]
Safety data sheets on the supplier’s page: Alfa Chemistry, Sigma-Aldrich, A2B Chem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 500 MHz · CD3OD) · Human Metabolome Database (HMDB) (JEOL · 400 MHz · CDCl3) · Human Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase (BRUKER AC-300)
- 13C NMRHuman Metabolome Database (HMDB) (NEVA · 15.09 MHz · CDCl3) · Human Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase
- 17O NMRSpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (GC-MS)
- MS-MSHuman Metabolome Database (HMDB) (positive) · Human Metabolome Database (HMDB) (EI-B (HITACHI RMU-7M) · Positive) · Human Metabolome Database (HMDB) (EI-B (HITACHI RMU-6M) · Positive) · Human Metabolome Database (HMDB) (EI-B (JEOL JMS-01-SG-2) · Positive) · Human Metabolome Database (HMDB) (EI-B (HITACHI M-80) · Positive) · Human Metabolome Database (HMDB) (Negative)
- LC-MSMassBank of North America (MoNA) (Quattro_QQQ · N/A) · MassBank of North America (MoNA) (Quattro_QQQ · N/A) · MassBank of North America (MoNA) (Quattro_QQQ · N/A)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-6M · EI-B · POSITIVE) · MassBank Europe (JEOL JMS-01-SG-2 · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80 · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80B · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bio-Rad FTS · Neat (KBr))
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Neat (DuraSamplIR II))
- Near IRSpectraBase (INSTRUMENT PARAMETERS=INST=BRUKER,RSN=7134,REO=2,CNM=HEI,ZFF=2 · NIR Spectrometer= BRUKER IFS 88)
- Vapor Phase IRSpectraBase (Bruker IFS 85 · Gas-GC)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
- [3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
- [5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [7]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [10]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [14]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.