Diisobutylamine

C8H19N, 129.247 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — secondary amine8 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: C₈H₁₉N
Molecular weight: 129.247 g/mol
Exact mass: 129.15175 g/mol
SMILES: CC(C)CNCC(C)C
InChI: InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3
InChIKey: NJBCRXCAPCODGX-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: 282 to 284 °F at 760 mmHg (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 139.6 °Cmeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-269; 139 °Cmeasured · reference compound database; 139 °C @760 [mm Hg]measured · reference compound database
Melting Point: -100.3 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; -73.5 °Cmeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-269; -74 °Cmeasured · reference compound database; -70 °Cmeasured · reference compound database
Flash Point: 85 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 29 °C (85 °F) (CLOSED CUP)measured · Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-40; 29 °C c.c.measured · reference compound database
Solubility: Slightly soluble (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; Sol in ethanol, ether, acetone, benzenemeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-269; In water, 2,200 mg/l @ 25 °C.measured · Chemicals Inspection and Testing Institute; Biodegradation and bioaccumulation data of existing chemicals based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992); Solubility in water, g/100ml at 25 °C: 0.22 (slightly soluble)measured · reference compound database
Density: 0.745 at 68 °F (USCG, 1999) - Less dense than water; will floatmeasured · U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.; 0.745 @ 20 °Cmeasured · Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 405; Relative density (water = 1): 0.75 (20 °C)measured · reference compound database; 0.745 @ 20°Cmeasured · reference compound database
Vapor Pressure: 10 mmHg at 97 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 7.27 [mmHg]measured · reference compound database; 7.27 mm Hg @ 25 °Cmeasured · Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston,TX: Gulf Pub Co (1994); Vapor pressure, kPa at 25 °C: 0.97measured · reference compound database; 7.27 [mm Hg] @25 °Cmeasured · reference compound database
LogP: 2.63measured · reference compound database; 2.67measured · reference compound database
Refractive Index: Index of refraction: 1.4090 @ 20 °C/D; Sadtler reference number: 2246 (IR, Prism)measured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-269

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: 1.888calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 12.03 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: 4calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 42.5457 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: 0.6109calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon8 atoms · 74.3% by mass
H Hydrogen19 atoms · 14.8% by mass
N Nitrogen1 atom · 10.8% 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: 9
Total atoms, hydrogen included: 28
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

Functional groups

Secondary amine
Nitrogen bonded to 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 Diisobutylamine yet.

Other names for it

No systematic name is recorded.

The sources also call it bis(2-methylpropyl)amine, Amine, diisobutyl-, 1-Propanamine, 2-methyl-N-(2-methylpropyl)-, di-isobutylamine, N,N-BIS(2-METHYLPROPYL)AMINE, Di(-2-methylpropyl)amine, CCRIS 6232, DI-ISO-BUTYLAMINE, N-isobutyl-2-methylpropan-1-amine, N,N-BIS(2-METHYLPROPYL)AMINE [HSDB], DIISOBUTYLAMINE, (FLAMMABLE LIQUID), DIISOBUTYLAMINE, [FLAMMABLE LIQUID].

Structurally related

Nothing structurally close to Diisobutylamine has a page here yet.

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.