Methyl Benzoate
C8H8O2, 136.15 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₈H₈O₂
- Molecular weight
- 136.15 g/mol
- Exact mass
- 136.052429 g/mol
- IUPAC name
- methyl benzoate
- COC(=O)c1ccccc1
- InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
- QPJVMBTYPHYUOC-UHFFFAOYSA-N
Measured properties
Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.
- Boiling Point
- 388 to 390 °F at 760 mmHg (NTP, 1992)
- 199 °C
- Melting Point
- 10 °F (NTP, 1992)
- -12.35 °C
- Density
- 1.0888 at 68 °F (USCG, 1999) - Denser than water; will sink
- 1.0837 g/cu cm at 25 °C
- Solubility
- less than 1 mg/mL at 72.5 °F (NTP, 1992)
- In water, 2100 mg/L at 20 °C
- Vapor Pressure
- 1 mmHg at 102 °F ; 20 mmHg at 197.2 °F; 760 mmHg at 391.1 °F (NTP, 1992)
- 0.38 [mmHg]
- LogP
- log Kow = 2.12
- 2.12
- Flash Point
- 181 °F (NTP, 1992)
- 181 °F (83 °C) (Closed cup)
- Viscosity
- 1.33 mm²/s at 20 °C
- Refractive Index
- Index of refraction: 1.5164 at 20 °C
- Index of refraction: 1.094 at 15 °C
- 1.513-1.520
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 136.15 g/mol
- Exact mass
- 136.052429494 Da
- XLogP3
- 2.1
- Polar surface area
- 26.3 Ų
- Complexity
- 114
- H-bond donors
- 0
- H-bond acceptors
- 2
- logP
- 1.4732
- Topological polar surface area
- 26.3 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 1
- Molar refractivity
- 37.7815 cm³/mol
- Fraction sp³ carbons
- 0.125
- QED drug-likeness
- 0.5463
What it is made of
Elements
Structure
- Heavy atoms, hydrogen excluded
- 10
- Total atoms, hydrogen included
- 18
- Rings
- 1
- Aromatic rings
- 1
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Ester
Ether
Aromatic ring
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is methyl benzoate.
The sources also call it benzoic acid methyl ester, Methylbenzoate, Benzoic acid, methyl ester, Clorius, Methyl benzenecarboxylate, Essence of niobe, FEMA No. 2683, Methylester kyseliny benzoove, DTXSID5025572, 6618K1VJ9T, NSC-9394.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Methyl Benzoate. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.