Heptyl acetate

C9H18O2CAS 112-06-1158.24 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
Density
0.8857 g/mL (at 19 °C)
Melting point
−50.2 °C
Boiling point
193 °C
Flash point
67.8 °C
logP
2.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

Not classified as hazardous under GHS by 319 ECHA notifiers. Aggregated from 319 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
112-06-1
SMILES
CCCCCCCOC(C)=O
InChIKey
ZCZSIDMEHXZRLG-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Acetic acid, heptyl ester
  • n-Heptyl acetate
  • 1-Heptyl acetate
  • Heptyl alcohol, acetate
  • Heptyl ethanoate
  • NSC 3833

Work with Heptyl acetate

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

Octyl acetate112-14-1100 % similar Decyl acetate112-17-4100 % similar Dodecyl acetate112-66-3100 % similar Hexyl acetate142-92-7100 % similar Nonyl acetate143-13-5100 % similar Octadecyl acetate822-23-1100 % similar Amyl acetate628-63-796 % similar Butyl acetate123-86-483 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isoamyl butyrate106-27-4 Ethyl heptanoate106-30-9 Butyl isovalerate109-19-3 Methyl octanoate111-11-5 Pelargonic acid112-05-0 Butyl 2-methyl butyrate15706-73-7 4-Methyl-2-pentyl-1,3-dioxolane1599-49-1 tert-Butyl trimethylacetate16474-43-4

Elsewhere

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