Isobutanol

An alcohol, C4H10O, 74.123 g/mol. Boiling point 108 °C, melting point -108 °C, as published.

verified recordOrganic — alcohol9 measured properties

Identifiers

Molecular formula: C₄H₁₀O
Molecular weight: 74.123 g/mol
Exact mass: 74.073165 g/mol
IUPAC name: 2-methylpropan-1-ol
SMILES: CC(C)CO
InChI: InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChIKey: ZXEKIIBDNHEJCQ-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: 225 °F at 760 mmHg (NTP, 1992)measured · CAMEO Chemicals; 108 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Melting Point: -162 °F (NTP, 1992)measured · CAMEO Chemicals; -108 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density: 0.802 at 68 °F (USCG, 1999) - Less dense than water; will floatmeasured · CAMEO Chemicals; 0.8018 g/cu cm at 24 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility: 50 to 100 mg/mL at 61 °F (NTP, 1992)measured · CAMEO Chemicals; In water, 66.5-90.9 g/L at 25 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure: 10 mmHg at 71.1 °F ; 9 mmHg at 68 °F (NTP, 1992)measured · CAMEO Chemicals; 10.4 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
LogP: log Kow = 0.76measured · Hazardous Substances Data Bank (HSDB); 0.76measured · Human Metabolome Database (HMDB)
Flash Point: 82 °F (NTP, 1992)measured · CAMEO Chemicals; 82 °Fmeasured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
Viscosity: 4.0 mPa.s at 20 °Cmeasured · Hahn HD et al; Butanols. Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: Jan 15, 2013.
Refractive Index: Index of refraction: 1.3955 at 20 °C/Dmeasured · Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-392; 1.392-1.398measured · reference compound database

Calculated properties

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

Molecular weight: 74.12 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 74.073164938 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 0.8calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 20.2 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 17calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 1calculated · reference compound database
H-bond acceptors: 1calculated · reference compound database
logP: 0.6347calculated · 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: 1calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 21.9238 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: 0.4835calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon4 atoms · 64.8% by mass
O Oxygen1 atom · 21.6% by mass
H Hydrogen10 atoms · 13.6% 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: 5
Total atoms, hydrogen included: 15
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

Functional groups

Alcohol
An –OH group on a saturated carbon.

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 Isobutanol yet.

Other names for it

The systematic name on this record is 2-methylpropan-1-ol.

The sources also call it 2-Methyl-1-propanol, ISOBUTYL ALCOHOL, 2-Methylpropan-1-ol, Isopropylcarbinol, 1-Propanol, 2-methyl-, 1-Hydroxymethylpropane, Iso-butyl alcohol, 2-Methylpropyl alcohol, Isobutylalkohol, 2-Methylpropanol, 2-Methyl propanol.

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.

(+-)-2-Butanol

C4H10O

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Isobutanol. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(4-Aminocyclopent-2-en-1-yl)methanol

used as a reactant

C₆H₁₁NO, 113.16 g/mol.

Where these values came from

reference compound database6560
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.