Tributyl borate

An organic compound, C12H27BO3, 230.157 g/mol. Boiling point 234 °C, melting point Freezing point below -70 °C, as published.

verified recordOrganic compound8 measured properties

Identifiers

Molecular formula: C₁₂H₂₇BO₃
Molecular weight: 230.157 g/mol
Exact mass: 230.205325 g/mol
IUPAC name: tributyl borate
SMILES: CCCCOB(OCCCC)OCCCC
InChI: InChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKey: LGQXXHMEBUOXRP-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: 446 to 448 °F at 760 mmHg (NTP, 1992)measured · CAMEO Chemicals; 234 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Melting Point: less than -94 °F (NTP, 1992)measured · CAMEO Chemicals; Freezing point below -70 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density: 0.8567 at 68 °F (NTP, 1992) - Less dense than water; will floatmeasured · CAMEO Chemicals; 0.8567 g/cu cm at 20 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility: Decomposes (NTP, 1992)measured · CAMEO Chemicals; Soluble in ethanol, benzene; very soluble in ethyl ether, methanolmeasured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure: 0.52 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases; 0.526 mm Hg at 25 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Flash Point: 200 °F (open cup)measured · Hazardous Substances Data Bank (HSDB)
Viscosity: 1.601 centipoise at 25 °Cmeasured · Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 1122
Refractive Index: Index of refraction: 1.4106 at 18 °C/Dmeasured · Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-87

Calculated properties

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

Molecular weight: 230.15 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 230.2053249 Dacalculated · reference compound database; Mass of the most common isotopic form.
Polar surface area: 27.7 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 110calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 0calculated · reference compound database
H-bond acceptors: 3calculated · reference compound database
logP: 3.4214calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 27.69 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: 3calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 12calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 68.334 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: 0.3795calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon12 atoms · 62.6% by mass
O Oxygen3 atoms · 20.9% by mass
H Hydrogen27 atoms · 11.8% by mass
B Boron1 atom · 4.7% 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: 16
Total atoms, hydrogen included: 43
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

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 Tributyl borate yet.

Other names for it

The systematic name on this record is tributyl borate.

The sources also call it Tri-n-butyl borate, Tributoxyborane, n-Butyl borate, Tributoxyboron, Butyl borate, Tri-n-butoxyborane, Boron tributoxide, Borester 2, Tris(butoxy)borane, Borane, tributoxy-, Tributyl orthoborate.

Structurally related

Nothing structurally close to Tributyl borate has a page here yet.

Where these values came from

reference compound database12712
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.