Ethyl butyrate
An ester, C6H12O2, 116.16 g/mol. Boiling point 120-121 °C, melting point -97 °C, as published.
Identifiers
- Molecular formula
- C₆H₁₂O₂
- Molecular weight
- 116.16 g/mol
- Exact mass
- 116.08373 g/mol
- IUPAC name
- ethyl butanoate
- CCCC(=O)OCC
- InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
- OBNCKNCVKJNDBV-UHFFFAOYSA-N
Measured properties
- Boiling Point
- 250 °F at 760 mmHg (USCG, 1999)
- 120-121 °C
- Melting Point
- -135 °F (USCG, 1999)
- -97 °C
- Density
- 0.879 at 68 °F (USCG, 1999) - Less dense than water; will float
- 0.8735 g/cu cm at 25 °C
- Solubility
- In water, 4.9X10+3 mg/L at 20 °C
- Soluble in about 150 parts water
- Vapor Pressure
- 12.8 [mmHg]
- 14.0 mm Hg at 20 °C
- LogP
- 1.71
- Flash Point
- 75 °F (USCG, 1999)
- 75 °F (24 °C) Closed cup
- Viscosity
- 0.639 mPa.s at 25 °C
- Refractive Index
- Index of refraction: 1.3898 at 25 °C
- 1.391-1.394
Calculated properties
- Molecular weight
- 116.16 g/mol
- Exact mass
- 116.083729621 Da
- XLogP3
- 1.3
- Polar surface area
- 26.3 Ų
- Complexity
- 68
- H-bond donors
- 0
- H-bond acceptors
- 2
- logP
- 1.3496
- Topological polar surface area
- 26.3 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 3
- Molar refractivity
- 31.541 cm³/mol
- Fraction sp³ carbons
- 0.8333
- QED drug-likeness
- 0.5201
What it is made of
Elements
Structure
- Heavy atoms, hydrogen excluded
- 8
- Total atoms, hydrogen included
- 20
- Rings
- 0
- Aromatic rings
- 0
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Ester
Ether
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 ethyl butanoate.
The sources also call it Ethyl butanoate, Butyric acid ethyl ester, Ethyl n-butyrate, Butanoic acid, ethyl ester, Ethyl n-butanoate, Butyric ether, Butanoic acid ethyl ester, Butyric ester, Butyric acid, ethyl ester, FEMA No. 2427, DTXSID6040111.
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.
Where these values came from
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under E
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C6H12O2 in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Ethyl butyrate for a volume and a concentration, or the concentration a mass gives.
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