Heptanal

An aldehyde, C7H14O, 114.188 g/mol. Boiling point 152.8 °C, melting point -43.3 °C, as published.

verified recordOrganic — aldehyde8 measured properties

Identifiers

Molecular formula: C₇H₁₄O
Molecular weight: 114.188 g/mol
Exact mass: 114.104465 g/mol
IUPAC name: heptanal
SMILES: CCCCCCC=O
InChI: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChIKey: FXHGMKSSBGDXIY-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: 307 °F at 760 mmHg (NTP, 1992)measured · CAMEO Chemicals; 152.8 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Melting Point: -45 °F (NTP, 1992)measured · CAMEO Chemicals; -43.3 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density: 0.8495 at 68 °F (NTP, 1992) - Less dense than water; will floatmeasured · CAMEO Chemicals; 0.82162 g/cu cm at 25 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility: less than 1 mg/mL at 70 °F (NTP, 1992)measured · CAMEO Chemicals; Miscible with alcohol, ether. Soluble in 3 volumes of 60% alcohol.measured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure: 3 mmHg at 77 °F ; 5 mmHg at 90.9 °F (NTP, 1992)measured · CAMEO Chemicals; 3.52 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
Flash Point: 95 °F (NTP, 1992)measured · CAMEO Chemicals; 48 °C (closed cup)measured · Hazardous Substances Data Bank (HSDB)
Viscosity: 0.977 cP at 15 °C; 0.791 cP at 30 °Cmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 805
Refractive Index: Index of refraction 1.4113 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. 2-274; 1.412-1.420measured · reference compound database

Calculated properties

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

Molecular weight: 114.19 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 114.104465066 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 2.3calculated · 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: 50calculated · 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: 2.1557calculated · 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: 5calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 34.823 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: 0.3951calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon7 atoms · 73.6% by mass
O Oxygen1 atom · 14.0% by mass
H Hydrogen14 atoms · 12.4% 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: 8
Total atoms, hydrogen included: 22
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 Heptanal yet.

Other names for it

The systematic name on this record is heptanal.

The sources also call it Heptaldehyde, Enanthaldehyde, n-Heptaldehyde, Enanthal, Heptyl aldehyde, N-HEPTANAL, Oenanthaldehyde, Heptanaldehyde, Oenanthal, Oenanthol, n-Heptylaldehyde.

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-Methylcyclopentyl)methanol

C7H14O

(Z)-8-tetradecen-1-al

C14H26O

Where these values came from

reference compound database8130
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.