Methyl 2-nonynoate

C₁₀H₁₆O₂CAS 111-80-8168.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₆O₂
Molar mass: 168.24 g/mol
Exact mass: 168.1150 Da
Density: 0.913–0.916 g/mL
logP: 2.13Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed99.6% of notifiers
H315 Causes skin irritation74.8% of notifiers
H317 May cause an allergic skin reaction97.8% of notifiers
H400 Very toxic to aquatic life74.9% of notifiers
H412 Harmful to aquatic life with long lasting effects74.9% of notifiers

Aggregated from 1,828 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

111-80-8

SMILES

CCCCCCC#CC(=O)OC

InChIKey

NTLJTUMJJWVCTL-UHFFFAOYSA-N

InChI

InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3

Weigh it out

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

Names and synonyms

3 names

2-Nonynoic acid, methyl ester
NSC 72102
Methyl octine carbonate

Work with Methyl 2-nonynoate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-octynoate111-12-696 % similar Ethyl 2-nonynoate10031-92-268 % similar 2-Octynoic acid5663-96-751 % similar Methyl 4-hydroxybut-2-ynoate31555-05-250 % similar Dimethyl acetylenedicarboxylate762-42-548 % similar 5-Dodecyne19780-12-247 % similar Methyl heptanoate106-73-046 % similar Methyl decanoate110-42-946 % similar

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

Same formula

Cyclohexyl methacrylate101-43-9 Ethyl 2-octynoate10519-20-7 Ethyl cyclohexylideneacetate1552-92-7 1-Methylcyclopentyl methacrylate178889-45-7 (1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one1845-25-6 (1R,2R,5R)-(+)-2-Hydroxy-3-pinanone24047-72-1 2-Propenoic acid 1-ethylcyclopentyl ester326925-69-3 Geranic acid459-80-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook