Methyl benzoate

Athanor · official

C₈H₈O₂ · 136.15 g/mol

Also called niobe oil, oil of niobe

Reagents Rings

Open in Athanor

Drawn from its SMILES with RDKit

WarningHarmful if swallowed

Names and identifiers

IUPAC name: methyl benzoate
Synonyms: niobe oil, oil of niobe, benzoic acid methyl ester
+ 37 more
Methylbenzoate, Benzoic acid, methyl ester, Clorius, Methyl benzenecarboxylate, Essence of niobe, FEMA No. 2683, Methylester kyseliny benzoove, DTXSID5025572, 6618K1VJ9T, NSC-9394, DTXCID405572, CHEBI:72775, RefChem:6019, 202-259-7, Oxidate le, NSC 9394, MFCD00008421, Benzoic acid-methyl ester, Methyl ester of benzoic acid, Methyl benzoate (natural), CAS-93-58-3, CCRIS 5851, HSDB 5283, EINECS 202-259-7, UN2938, Methylester kyseliny benzoove [Czech], UNII-6618K1VJ9T, AI3-00525, methyloxycarbonylbenzene, CLORIUS-, benzoic acid methylester, Methyl benzoate, 99%, WLN: 1OVR, EC 202-259-7, SCHEMBL7200, SCHEMBL19833, SCHEMBL51251
Molecular formula: C₈H₈O₂
Empirical formula: C₄H₄O
Molecular weight: 136.15 g/mol
Exact mass: 136.05243
CAS number: 93-58-3
PubChem CID: 7150
Canonical SMILES: COC(=O)C1=CC=CC=C1
Isomeric SMILES: COC(=O)C1=CC=CC=C1
InChI: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: QPJVMBTYPHYUOC-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Liquid...colorless, oily[4]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Methyl benzoate appears as a crystalline solid or a solid dissolved in a liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS OILY LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown Liquid...colorless, oily [4] 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. 819
Odor: Fragrant odor[4]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
–shown Fragrant odor [4] 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. 819
– FRUITY ODOR, ALSO SIMILAR TO CANANGA [4] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 347
Melting point: -12.5 °C[5]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
−12 °C 10 °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.
−12 °C -12 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−12.5 °Cshown -12.5 °C [5] PAC Chemical Database, U.S. Department of Energy
Boiling point: 199 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
198 to 199 °C 388 to 390 °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.
199 °Cshown 199 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
199.6 °C 199.6 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy
Density: 1.0888 at 20 °C (68 °F) (USCG, 1999) - Denser than water[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
–shown 1.0888 at 68 °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): 1.09 (20 °C) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.082 @25 °C [5] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, g/l at 25 °C: 2 (slightly soluble)[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 72.5 °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.
– In water, 2100 mg/L at 20 °C [4] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
– In water, 2.038X10+3 mg/L at 25 deg [4] 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. 479
– For more Solubility (Complete) data for METHYL BENZOATE (6 total), please visit the HSDB record page. [4] Hazardous Substances Data Bank (HSDB)
–shown Solubility in water, g/l at 25 °C: 2 (slightly soluble) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: log Kow = 2.12[4]
2 values
Sources disagree; from Hazardous Substances Data Bank (HSDB), the most authoritative.
Value As written Source
–shown log Kow = 2.12 [4] 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. 41
– 2.2 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 1 [mmHg] @39 °C[5]
6 values
2 of 4 sources agree on it (most common value).
Value As written Source
1 mmHg 1 mmHg at 102 °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.
20 mmHg 20 mmHg at 197.2 °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.
760 mmHg 760 mmHg at 391.1 °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.
0.38 mmHg 0.38 mm Hg at 25 °C [4] 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.
0.27 mmHg Vapor pressure, Pa at 20 °C: 36 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHgshown 1 [mm Hg] @39 °C [5] PAC Chemical Database, U.S. Department of Energy
Flash point: 83 °C (181 °F) (Closed cup)[4]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
83 °C 181 °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.
83 °Cshown 181 °F (83 °C) (Closed cup) [4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-82
83 °C 83 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Autoignition temperature: 542 °C[3]
Viscosity: Reported, but no value passed the checks.
The value and why
1.33 mm²/s at 20 °C (could not be read; source [3])

Value	As written	Source
–	Methyl benzoate appears as a crystalline solid or a solid dissolved in a liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS OILY LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	Liquid...colorless, oily	[4] 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. 819

Value	As written	Source
–shown	Fragrant odor	[4] 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. 819
–	FRUITY ODOR, ALSO SIMILAR TO CANANGA	[4] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 347

Value	As written	Source
−12 °C	10 °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.
−12 °C	-12 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−12.5 °Cshown	-12.5 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
198 to 199 °C	388 to 390 °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.
199 °Cshown	199 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
199.6 °C	199.6 °C @760 [mm Hg]	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–shown	1.0888 at 68 °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): 1.09 (20 °C)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.082 @25 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	less than 1 mg/mL at 72.5 °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.
–	In water, 2100 mg/L at 20 °C	[4] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
–	In water, 2.038X10+3 mg/L at 25 deg	[4] 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. 479
–	For more Solubility (Complete) data for METHYL BENZOATE (6 total), please visit the HSDB record page.	[4] Hazardous Substances Data Bank (HSDB)
–shown	Solubility in water, g/l at 25 °C: 2 (slightly soluble)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–shown	log Kow = 2.12	[4] 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. 41
–	2.2	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
1 mmHg	1 mmHg at 102 °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.
20 mmHg	20 mmHg at 197.2 °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.
760 mmHg	760 mmHg at 391.1 °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.
0.38 mmHg	0.38 mm Hg at 25 °C	[4] 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.
0.27 mmHg	Vapor pressure, Pa at 20 °C: 36	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHgshown	1 [mm Hg] @39 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
83 °C	181 °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.
83 °Cshown	181 °F (83 °C) (Closed cup)	[4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-82
83 °C	83 °C c.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: 10
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0.12
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 1 computed here · PubChem 2
TPSA (Å²): 26.3
Formal charge: 0
XLogP3: 2.1 PubChem
Complexity: 114 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C70.58%
H5.92%
O23.50%

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: 1.47 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.99 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.09 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 136.15
log P ≤ 5 (Crippen): 1.47
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

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

Most widely reported: 2,105 company reports to ECHA. Source [6].

Harmful or irritant

NFPA 704[4]

H302Harmful if swallowed (99.7% of reports)

Precautionary statements: P264, P270, P301+P317, P330, P501

View all classifications (3)

[6] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.3% (7 of 2105) of reports.
[6] European Chemicals Agency (ECHA) · 2,105 reports · WarningH302
[4] Hazardous Substances Data Bank (HSDB) · WarningH227, H302, H402, H412

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.[3]
Remove contaminated clothes. Rinse and then wash skin with water and soap.[3]
Rinse with plenty of water (remove contact lenses if easily possible). Refer for medical attention if irritation persists.[3]

Storage

Store only in original container. Well closed. Ventilation along the floor.[3]
Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Storage class (TRGS 510): Combustible liquids.[4]

Incompatibilities

Incompatible with strong acids, strong bases, nitrates, oxidizers.[4]
Combustible liquid when exposed to heat or flame; can react with oxidizing materials.[4]
Incompatible materials: Strong oxidizing agents, strong bases.[4]

Safety data sheets on the supplier’s page: Enamine, Thermo Fisher Scientific, Aladdin Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[7]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[8]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[9]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[10]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[11]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[12]NIST Mass Spectrometry Data Center · 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.