chempirical

4-Heptanol

C7H16OCAS 589-55-9116.20 g/mol

Open in Covalent MOL file
OH
Alcohol

Properties

Molecular formula
C7H16O
Molar mass
116.20 g/mol
Exact mass
116.1201 Da
Density
0.8183 g/mL (at 20 °C)
Melting point
−41.2 °C
Boiling point
156 °C
logP
1.95Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, P501

Identifiers

CAS number
589-55-9
SMILES
CCCC(O)CCC
InChIKey
YVBCULSIZWMTFY-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

4 names
  • Dipropylcarbinol
  • 4-Heptyl alcohol
  • NSC 8695
  • 4-Hydroxyheptane

Work with 4-Heptanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nonanol5932-79-674 % similar 3-Hexanol623-37-072 % similar Decan-4-ol2051-31-270 % similar 4-Propylcyclohexanol52204-65-668 % similar 1,2-Pentanediol5343-92-068 % similar Nonan-5-ol623-93-867 % similar 6-Undecanol23708-56-763 % similar (Trans,trans)-4′-Propyl[1,1′-bicyclohexyl]-4-ol82832-72-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Heptanol111-70-6 2,2-Dimethyl-3-pentanol3970-62-5 Hexyl methyl ether4747-07-3 2-Heptanol543-49-7 3-Heptanol589-82-2 3-Ethyl-3-pentanol597-49-9 2,4-Dimethyl-3-pentanol600-36-2 (+)-2-Heptanol6033-23-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook