Allyl hexanoate
Properties
- Molecular formula
- C9H16O2
- Molar mass
- 156.22 g/mol
- Exact mass
- 156.1150 Da
- Density
- 0.8869 g/mL (at 20 °C)
- Boiling point
- 186–188 °C
- logP
- 2.30Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 6
Hazards
Danger
- H301 Toxic if swallowed94.9% of notifiers
- H311 Toxic in contact with skin97.2% of notifiers
- H315 Causes skin irritation13.3% of notifiers
- H319 Causes serious eye irritation10.3% of notifiers
- H331 Toxic if inhaled76.4% of notifiers
- H400 Very toxic to aquatic life80.2% of notifiers
- H410 Very toxic to aquatic life with long lasting effects11.8% of notifiers
- H411 Toxic to aquatic life with long lasting effects14% of notifiers
- H412 Harmful to aquatic life with long lasting effects78.8% of notifiers
Aggregated from 1,663 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
123-68-2SMILES
C=CCOC(=O)CCCCCInChIKey
RCSBILYQLVXLJG-UHFFFAOYSA-NInChI
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.89 (ddt, J = 16.8, 10.8, 6.8 Hz, 1H), 5.24 (m, J = 16.8, 1.4 Hz, 1H), 5.23 (m, J = 10.8, 1.4 Hz, 1H), 4.70 (d, J = 6.8 Hz, 2H), 2.32 (t, J = 7.0 Hz, 2H), 1.52 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 137.5, 114.9, 68.6, 36.6, 31.9, 24.8, 22.8, 14.0.[M + H]+
[M + H]+ Calcd for C9H17O2 157.1223[M + Na]+
[M + Na]+ Calcd for C9H16NaO2 179.1043[M − H]−
[M − H]− Calcd for C9H15O2 155.1078Elemental analysis
Anal. Calcd for C9H16O2: C, 69.19; H, 10.32.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- Hexanoic acid, 2-propen-1-yl ester
- Hexanoic acid, allyl ester
- Hexanoic acid, 2-propenyl ester
- Allyl alcohol, hexanoate
- Allyl caproate
- Allyl capronate
- 2-Propenyl hexanoate
- NSC 20962
- Caproic acid allyl ester
Work with Allyl hexanoate
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
Allyl heptanoate142-19-897 % similar
1,6-Di-2-propen-1-yl hexanedioate2998-04-179 % similar
Allyl butyrate2051-78-777 % similar
(E)-2-Hexenyl hexanoate53398-86-063 % similar
Ethyl hexanoate123-66-059 % similar
Allyl propionate2408-20-059 % similar
Pentyl hexanoate540-07-859 % similar
Propyl hexanoate626-77-759 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.