tert-Butyl acetate

An ester, C6H12O2, 116.16 g/mol. Boiling point 95.1 °C, density 0.8665 g/cu cm at 20 °C, as published.

verified recordOrganic — ester7 measured properties

Identifiers

Molecular formula: C₆H₁₂O₂
Molecular weight: 116.16 g/mol
Exact mass: 116.08373 g/mol
IUPAC name: tert-butyl acetate
SMILES: CC(=O)OC(C)(C)C
InChI: InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
InChIKey: WMOVHXAZOJBABW-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point: 208 °F at 760 mmHg (USCG, 1999)measured · CAMEO Chemicals; 95.1 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density: 0.8665 at 68 °F 0.8593 at 25 °C (USCG, 1999) - Less dense than water; will floatmeasured · CAMEO Chemicals; 0.8665 g/cu cm at 20 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility: Insoluble (NIOSH, 2024)measured · CAMEO Chemicals; Soluble in ethanol, ethyl ether, chloroform, acetic acidmeasured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure: 47.0 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases; 47 mm Hg at 25 °C /ext/measured · Hazardous Substances Data Bank (HSDB)
LogP: log Kow = 1.76measured · Hazardous Substances Data Bank (HSDB); 1.76measured · ILO-WHO International Chemical Safety Cards (ICSCs)
Flash Point: 72 °F (NIOSH, 2024)measured · CAMEO Chemicals; 72 °Fmeasured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
Refractive Index: Index of refraction: 1.3855 at 20 °Cmeasured · Haynes, W.M. (ed.) CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., 2010-2011, p. 3-76

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 116.16 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 116.083729621 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 1.8calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 26.3 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 89calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 0calculated · reference compound database
H-bond acceptors: 2calculated · reference compound database
logP: 1.348calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 26.3 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 2calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 0calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 31.519 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.8333calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.4464calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon6 atoms · 62.0% by mass
O Oxygen2 atoms · 27.5% by mass
H Hydrogen12 atoms · 10.4% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 8
Total atoms, hydrogen included: 20
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

Functional groups

Ester
A carbonyl bonded to an oxygen that links to another carbon.
Ether
An oxygen bridging two carbons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

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

No documented reaction with a written procedure and a source involves tert-Butyl acetate yet.

Other names for it

The systematic name on this record is tert-butyl acetate.

The sources also call it t-Butyl acetate, Acetic acid, 1,1-dimethylethyl ester, Texaco lead appreciator, Acetic acid, tert-butyl ester, 1,1-Dimethyl acetate, DTXSID1022055, 76N22HKP3X, NSC-59719, DTXCID702055, tert-Butyl ester of acetic acid, RefChem:188195.

Structurally related

Nothing structurally close to tert-Butyl acetate has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as tert-Butyl acetate. 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.

1,4-Dioxane

used as a reactant

C₄H₈O₂, 88.106 g/mol.

Where these values came from

reference compound database10908
compound record
chemistry engine
structure perception

compound record.

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.