Dibenzyl ether

C14H14O, 198.265 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — aromatic ether9 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: C₁₄H₁₄O
Molecular weight: 198.265 g/mol
Exact mass: 198.104465 g/mol
SMILES: c1ccc(COCc2ccccc2)cc1
InChI: InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey: MHDVGSVTJDSBDK-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: 568 °F at 760 mmHg (decomposes) (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.; 295-298 °C WITH DECOMPmeasured · Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 177; 295.00 to 298.00 °C. @ 760.00 mm Hgmeasured · The Good Scents Company Information System; 295-298 °Cmeasured · reference compound database
Melting Point: 38.3 °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.; 3.6 °Cmeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-58; Heat of Fusion at melting point = 2.0209X10+7 J/kmolmeasured · Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.; 3 - 4 °Cmeasured · reference compound database
Flash Point: 275 °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.; 135 °Cmeasured · reference compound database; 275 DEG (135 °C) (CLOSED CUP)measured · Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-33
Solubility: less than 1 mg/mL at 70 °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.; PRACTICALLY INSOL IN WATER; MISCIBLE WITH ETHANOL, ETHER, CHLOROFORM, ACETONEmeasured · Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 177; Water solubility = 40 mg/L at 35 °Cmeasured · Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 320; 0.04 mg/mL at 35 °Cmeasured · reference compound database; Insoluble in water, miscible in oilsmeasured · reference compound database; soluble (in ethanol)measured · reference compound database
Density: 1.0428 at 68 °F (USCG, 1999) - Denser than water; will sinkmeasured · 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.; 0.99735 AT 25 °C/4 °Cmeasured · Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 177; 1.040-1.045measured · reference compound database
Vapor Pressure: 1 mmHg at 77 °F ; 4 mmHg at 122 °F; 31 mmHg at 203 °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.; 0.00103 [mmHg]measured · reference compound database; 1.03X10-3 mm Hg @ 25 °Cmeasured · Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
LogP: Log Kow = 3.31measured · Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 121; 3.31measured · reference compound database; 3.31measured · reference compound database
Viscosity: Liquid viscosity = 8.719X10-3 Pa.s @ melting pointmeasured · Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Refractive Index: INDEX OF REFRACTION: 1.54057 AT 20 °C, 1.566 AT 20 °C/D; 1.5601 @ 25 °C/D; 1.5381 @ 25 °C/Dmeasured · Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 177; 1.558-1.563measured · 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: 3.4034calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 9.23 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: 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: 61.377 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.1429calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.7312calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon14 atoms · 84.8% by mass
O Oxygen1 atom · 8.1% by mass
H Hydrogen14 atoms · 7.1% 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: 15
Total atoms, hydrogen included: 29
Rings: 2
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

Ether
An oxygen bridging two carbons.
Aromatic ring
A flat six-membered ring with delocalised electrons.

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 Dibenzyl ether yet.

Other names for it

No systematic name is recorded.

The sources also call it Benzyl ether, Benzyl oxide, Dibenzylether, Plastikator BA, BA (plasticizer), Plasticator BA, Ether, dibenzyl, FEMA No. 2371, FEMA Number 2371, 1,1-(Oxybis(methylene))bisbenzene, Benzene, 1,1'-(oxybis(methylene))bis-, Benzene, 1,1'-[oxybis(methylene)]bis-.

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.

1,2-Diphenylethanol

C14H14O

1-(1-Naphthalenyl)-1-butanone

C14H14O

1,4-Bis(benzyloxy)-2-butene

C18H20O2

(2R,3R)-2,3-Bis((benzyloxy)methyl)oxirane

C18H20O3

(Phenylmethoxy)acetaldehyde

C9H10O2

(Benzyloxy)acetic acid

C9H10O3

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.