4-Methylnonanoic acid

C₁₀H₂₀O₂CAS 45019-28-1172.27 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₂₀O₂
Molar mass: 172.27 g/mol
Exact mass: 172.1463 Da
Density: 0.9–0.909 g/mL
Boiling point: 92 °C (at 0.1 Torr)
logP: 3.07Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation91.4% of notifiers
H319 Causes serious eye irritation91.4% of notifiers

Aggregated from 1,447 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

45019-28-1

SMILES

CCCCCC(C)CCC(=O)O

InChIKey

WQTZCQIRCYSUBQ-UHFFFAOYSA-N

InChI

InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

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Names and synonyms

1 names

Nonanoic acid, 4-methyl-

Work with 4-Methylnonanoic acid

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

4-Methyloctanoic acid54947-74-990 % similar 3-Methyl-heptanoic acid53663-30-264 % similar Caproic acid142-62-160 % similar (+-)-3-Methyladipic acid3058-01-359 % similar 12-Hydroxystearic acid106-14-958 % similar Dioxystearinsaeure120-87-658 % similar 12-Hydroxystearic acid36377-33-058 % similar Pentadecylic acid1002-84-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethylhexyl acetate103-09-3 Isobutyl hexanoate105-79-3 Ethyl octanoate106-32-1 Hydroxycitronellal107-75-5 Octyl acetate112-14-1 4-Ethyloctanoic acid16493-80-4 1,1-Diethoxycyclohexane1670-47-9 Methyl nonanoate1731-84-6

Elsewhere

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