3,3-Dimethyl-2-butanol

C6H14O, 102.177 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — alcohol8 measured properties

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₆H₁₄O
Molecular weight: 102.177 g/mol
Exact mass: 102.104465 g/mol
SMILES: CC(O)C(C)(C)C
InChI: InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3
InChIKey: DFOXKPDFWGNLJU-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

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: 120.4 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-194; 120.4 °C @760 [mm Hg]measured · reference compound database
Melting Point: 5.6 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-194; 5.6 °Cmeasured · reference compound database
Flash Point: 78.8 °F, 26 °C: closed cupmeasured · Sigma-Aldrich; MSDS for 3,3-Dimethyl-2-butanol (Product No. 136824). Available as of March 16, 2009 from a search at http;//www-sigmaaldrich.com/site-level/msda.html/
Solubility: Very soluble ethanol, ethyl ethermeasured · Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V2: 1917; In water, 2.37X10+4 mg/L at 25 °Cmeasured · Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 328
Density: 0.8122 g/cu cmmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-194; 0.8122 @25 °Cmeasured · reference compound database
Vapor Pressure: 8.81 [mmHg]measured · reference compound database
LogP: log Kow = 1.48measured · Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 25; 1.48measured · reference compound database
Refractive Index: Index of refraction = 1.4148 at 20 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-194

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: 1.4133calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 20.23 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 1calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 1calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 0calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 31.1358 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 1calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.49calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon6 atoms · 70.5% by mass
O Oxygen1 atom · 15.7% by mass
H Hydrogen14 atoms · 13.8% 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: 7
Total atoms, hydrogen included: 21
Rings: 0
Aromatic rings: 0
Stereocentres: 1
Formal charge: 0

Functional groups

Alcohol
An –OH group on a saturated carbon.

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 3,3-Dimethyl-2-butanol yet.

Other names for it

No systematic name is recorded.

The sources also call it 3,3-Dimethylbutan-2-ol, Pinacolyl alcohol, tert-Butyl methyl carbinol, 2-Butanol, 3,3-dimethyl-, 2,2-Dimethyl-3-butanol, 3,3-Dimethylbutane-2-ol, 2-Butanol, 3,3-dimethyl-, (S)-, 1,2,2-TRIMETHYL-1-PROPANOL, 3,3-dimethyl 2-butanol, tert-BUTYL METHYLCARBINOL, 2-?Butanol, 3,?3-?dimethyl, 3,3-Dimethyl-2-butanol, 98%.

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.

1,1,1-Trifluoro-2-propanol

C3H5F3O

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

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.