3,5-Dimethylphenol

C8H10O, 122.167 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — phenol9 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: C₈H₁₀O
Molecular weight: 122.167 g/mol
Exact mass: 122.073165 g/mol
SMILES: Cc1cc(C)cc(O)c1
InChI: InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
InChIKey: TUAMRELNJMMDMT-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: 427.1 °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.; 219.5 °Cmeasured · Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1723; 219 °Cmeasured · reference compound database
Melting Point: 147 °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.; 64 °Cmeasured · Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1723; 64 °Cmeasured · reference compound database
Flash Point: [HSDB] 80 °Cmeasured · reference compound database; 80 °C c.c.measured · reference compound database
Solubility: less than 1 mg/mL at 68 °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.; Sol in ethyl alcohol, carbon tetrachloridemeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-255; Very sol in benzene, chloroform, ethermeasured · Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 1-213; In water, 4.88X10+3 mg/l @ 25 °C.measured · Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth ed, Tucson, AZ: Univ Az, College of Pharmacy (1992); 4.0 x 10 (-2) mol/l, at pH 5.1 and 25 °C.measured · Blackman GE et al; Arch Biochem Biophys 54: 55-71 (1955); Solubility in water, g/100ml at 25 °C: 0.5measured · reference compound database
Density: 0.968 at 68 °F (NTP, 1992) - Less dense than water; will floatmeasured · 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.; 0.9680 @ 20 °C/4 °Cmeasured · Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-255; 0.97 g/cm³measured · reference compound database
Vapor Pressure: 1 mmHg at 143.6 °F ; 5 mmHg at 192.6 °F; 10 mmHg at 216.3 °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.; 0.04 [mmHg]measured · reference compound database; 0.0405 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.; Vapor pressure, Pa at 25 °C: 5measured · reference compound database
LogP: log Kow= 2.35measured · Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 45; 2.35measured · reference compound database; 2.54measured · reference compound database
Viscosity: 2.42 mN.s.m-2 at 80 °Cmeasured · Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 4-58
Refractive Index: Index of refraction: 1.5150 @ 70 °Cmeasured · Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA 8 48

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: 2.009calculated · 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: 37.5808 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.25calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.5577calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon8 atoms · 78.7% by mass
O Oxygen1 atom · 13.1% by mass
H Hydrogen10 atoms · 8.3% 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: 19
Rings: 1
Aromatic rings: 1
Stereocentres: 0
Formal charge: 0

Functional groups

Phenol
An –OH group attached to an aromatic ring.
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 3,5-Dimethylphenol yet.

Other names for it

No systematic name is recorded.

The sources also call it 3,5-Xylenol, Sym-m-xylenol, 1,3,5-Xylenol, Phenol, 3,5-dimethyl-, 1-Hydroxy-3,5-dimethylbenzene, Xylenol 200, Benzene, 1,3-dimethyl-5-hydroxy-, 3,5-Dimethyl phenol, 1,5-Dimethyl-3-hyperoxybenzene, 3,5-Dimethylphenol-2,4,6-d3, 5-Hydroxy-m-xylene, 3,?5-?Dimethylphenol.

Structurally related

Nothing structurally close to 3,5-Dimethylphenol 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.