Pentanal

An aldehyde, C5H10O, 86.134 g/mol. Boiling point 103 °C, melting point -91.5 °C, as published.

verified recordOrganic — aldehyde9 measured properties

Identifiers

Molecular formula: C₅H₁₀O
Molecular weight: 86.134 g/mol
Exact mass: 86.073165 g/mol
IUPAC name: pentanal
SMILES: CCCCC=O
InChI: InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChIKey: HGBOYTHUEUWSSQ-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: 216 to 217 °F at 760 mmHg (NTP, 1992)measured · CAMEO Chemicals; 103 °Cmeasured · DrugBank
Melting Point: -132.7 °F (NTP, 1992)measured · CAMEO Chemicals; -91.5 °Cmeasured · DrugBank
Density: 0.811 at 68 °F (USCG, 1999) - Less dense than water; will floatmeasured · CAMEO Chemicals; 0.8095 g/cu cm at 20 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility: less than 1 mg/mL at 68 °F (NTP, 1992)measured · CAMEO Chemicals; 11700 mg/L (at 25 °C)measured · DrugBank
Vapor Pressure: 50 mmHg at 77 °F (NTP, 1992)measured · CAMEO Chemicals; 26.0 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
LogP: 1.31measured · ILO-WHO International Chemical Safety Cards (ICSCs)
Flash Point: 53.6 °F (NTP, 1992)measured · CAMEO Chemicals; 12 °Cmeasured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
Viscosity: 0.54 mPa-s at 20 °Cmeasured · Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA1: 323 (1985)
Refractive Index: Index of refraction = 1.3944 at 20 °C/Dmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-414; Index of refraction = 1.3942 at 20 °Cmeasured · Dean JA; Lange's Handbook of Chemistry 13th ed p. 7-576 1985; 1.390-1.395measured · reference compound database

Calculated properties

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

Molecular weight: 86.13 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 86.073164938 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 1.1calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 17.1 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 32calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 0calculated · reference compound database
H-bond acceptors: 1calculated · reference compound database
logP: 1.3755calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 17.07 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: 3calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 25.589 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.8calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.3743calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon5 atoms · 69.7% by mass
O Oxygen1 atom · 18.6% by mass
H Hydrogen10 atoms · 11.7% 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: 6
Total atoms, hydrogen included: 16
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

Functional groups

Aldehyde
A carbonyl at the end of a chain, bonded to hydrogen.

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 Pentanal yet.

Other names for it

The systematic name on this record is pentanal.

The sources also call it Valeraldehyde, n-Valeraldehyde, n-Pentanal, Valeric aldehyde, Valeral, Valeryl aldehyde, Amylaldehyde, Amyl aldehyde, Butyl formal, Valeric acid aldehyde, Valerylaldehyde.

Structurally related

Nothing structurally close to Pentanal has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Pentanal. 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.

(11-Methoxy-11-oxoundecyl)-triphenylphosphanium

used as a reactant

C₃₀H₃₈O₂P+, 461.606 g/mol.

Where these values came from

reference compound database8063
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.