Butyl Acetate
C6H12O2, 116.16 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₆H₁₂O₂
- Molecular weight
- 116.16 g/mol
- Exact mass
- 116.08373 g/mol
- CCCCOC(C)=O
- InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
- DKPFZGUDAPQIHT-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
- 259.7 °F at 760 mmHg (NTP, 1992)
- 126.0 °C
- 126.10 °C. @ 760.00 mm Hg
- 126 °C
- 125-126 °C
- 258 °F
- 126 °C @760 [mm Hg]
- 258 °F
- Melting Point
- -108.2 °F (NTP, 1992)
- -77 °C
- -77 °C
- -78 °C
- -107 °F
- -77 °C
- -107 °F
- Flash Point
- 72 °F (NTP, 1992)
- 22 °C
- 72 °F (22 °C) (Closed cup)
- 22 °C c.c.
- 72 °F
- 72 °F
- Solubility
- 1 to 5 mg/mL at 68 °F (NTP, 1992)
- In water, 8.33X10+3 mg/L at 25 °C
- In water, 6,700 ppm at 25 °C
- Soluble in 120 parts water at 25 °C
- In water, 14,000 mg/L at 20 °C; 5,000 mg/L at 25 °C
- For more Solubility (Complete) data for n-Butyl acetate (7 total), please visit the HSDB record page.
- 8.4 mg/mL at 25 °C
- Solubility in water, g/100ml at 20 °C: 0.7
- miscible with alcohol, ether, propylene glycol; soluble 1 ml in 145 ml water
- (in ethanol)
- 1%
- Density
- 0.875 at 68 °F (USCG, 1999) - Less dense than water; will float
- 0.8825 g/cu cm at 20 °C
- Relative density (water = 1): 0.88
- 0.876-0.880
- 0.88
- 0.88 @25 °C
- 0.88
- Vapor Pressure
- 10 mmHg at 68 °F (NTP, 1992)
- 11.5 [mmHg]
- 11.5 mm Hg at 25 °C /ext/
- Vapor pressure, kPa at 20 °C: 1.2
- 10 mmHg
- 11.5 [mm Hg] @25 °C
- 10 mmHg
- LogP
- log Kow = 1.78
- 1.78
- 1.82
- 1.69
- Viscosity
- 1.002 mPa.s at 0 °C; 0.685 mPa s at 25 °C; 0.500 mPa.s at 50 °C; 0.383 mPa.s at 75 °C; 0.305 mPa.s at 100 °C
- Refractive Index
- Index of Refraction: 1.3941 at 20 °C/D
- 1.393-1.396
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.
- 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
- 0.4107
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
1 documented reaction involves Butyl Acetate, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.
Other names for it
The sources also call it N-BUTYL ACETATE, Acetic acid, butyl ester, Butyl ethanoate, 1-Butyl acetate, Acetic Acid Butyl Ester, n-Butyl ethanoate, Butylacetat, Acetate de butyle, Acetic acid n-butyl ester, Butylacetaten, 1-acetoxybutane, Octan n-butylu.
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
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.