Diisobutyl Adipate

C14H26O4, 258.358 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — ester6 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: C₁₄H₂₆O₄
Molecular weight: 258.358 g/mol
Exact mass: 258.183109 g/mol
SMILES: CC(C)COC(=O)CCCCC(=O)OCC(C)C
InChI: InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKey: RDOFJDLLWVCMRU-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: 278-280 °Cmeasured · Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 388; BP: 186-8 °C @ 15 mm Hgmeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-187; 279.00 °C. @ 760.00 mm Hgmeasured · The Good Scents Company Information System; 280-281 °Cmeasured · reference compound database
Melting Point: -20 °Cmeasured · Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 388; -20.00 °C. @ 760.00 mm Hgmeasured · The Good Scents Company Information System
Solubility: Sol in most org solvents; insol in watermeasured · Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 388; Practically insoluble or insoluble in watermeasured · reference compound database; Soluble (in ethanol)measured · reference compound database
Density: 0.9534 g/cu cm @ 19 °Cmeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-187; 0.950-0.956 (20 °C)measured · reference compound database
Vapor Pressure: 0.00563 [mmHg]measured · reference compound database
Refractive Index: Index of refraction: 1.4301 @ 20 °Cmeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-187; 1.428-1.434measured · reference compound database

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: 2.9452calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 52.6 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: 4calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 9calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 70.062 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.8571calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.4711calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon14 atoms · 65.1% by mass
O Oxygen4 atoms · 24.8% by mass
H Hydrogen26 atoms · 10.1% 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: 18
Total atoms, hydrogen included: 44
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 Diisobutyl Adipate yet.

Other names for it

No systematic name is recorded.

The sources also call it Isobutyl adipate, Bis(2-methylpropyl) hexanedioate, Adipic acid, diisobutyl ester, Ftaflex DIBA, Hexanedioic acid, bis(2-methylpropyl) ester, Diisobutyl hexanedioate, Plasthall DIBA, Adipic acid bis(2-methylpropyl) ester, Hexanedioic acid, 1,6-bis(2-methylpropyl) ester, Hexanedioic acid, diisobutyl ester, CCRIS 8265, CRODAMOL DIBA.

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.

1,3-Dioctanoyl glycerol

C19H36O5

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.