Hexanoic Acid
A carboxylic acid, C6H12O2, 116.16 g/mol. Boiling point 205.8 °C, melting point -3.4 °C, as published.
Identifiers
- Molecular formula
- C₆H₁₂O₂
- Molecular weight
- 116.16 g/mol
- Exact mass
- 116.08373 g/mol
- IUPAC name
- hexanoic acid
- CCCCCC(=O)O
- InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
- FUZZWVXGSFPDMH-UHFFFAOYSA-N
Measured properties
- Boiling Point
- 396 to 397 °F at 760 mmHg (NTP, 1992)
- 205.8 °C
- Melting Point
- 27 °F (NTP, 1992)
- -3.4 °C
- Density
- 0.927 (USCG, 1999) - Less dense than water; will float
- 0.929 at 20 °C/4 °C
- Solubility
- 5 to 10 mg/mL at 72 °F (NTP, 1992)
- In water, 1.03X10+4 mg/L at 25 °C
- Vapor Pressure
- 0.2 mmHg at 68 °F ; 1 mmHg at 158 °F; 20 mmHg at 233.2 °F (NTP, 1992)
- 0.04 [mmHg]
- LogP
- log Kow = 1.92
- 1.92
- Flash Point
- 220 °F (NTP, 1992)
- 215 °F (102 °C) (Open cup)
- Viscosity
- 3.23 mPa.s at 20 °C
- Refractive Index
- Index of refraction: 1.4170 at 20 C/D
- 1.415-1.418
Calculated properties
- Molecular weight
- 116.16 g/mol
- Exact mass
- 116.083729621 Da
- XLogP3
- 1.9
- Polar surface area
- 37.3 Ų
- Complexity
- 68
- H-bond donors
- 1
- H-bond acceptors
- 2
- logP
- 1.6513
- Topological polar surface area
- 37.3 Ų
- H-bond donors
- 1
- H-bond acceptors
- 1
- Rotatable bonds
- 4
- Molar refractivity
- 31.7778 cm³/mol
- Fraction sp³ carbons
- 0.8333
- QED drug-likeness
- 0.5669
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
Carboxylic acid
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 hexanoic acid.
The sources also call it Caproic acid, n-Caproic acid, n-Hexanoic acid, Capronic acid, 1-Hexanoic acid, Hexoic acid, Butylacetic acid, Pentylformic acid, n-Hexylic acid, n-Hexoic acid, Pentiformic acid.
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 H
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 Hexanoic Acid for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.