2-Ethylhexyl nitrate

C₈H₁₇NO₃CAS 27247-96-7175.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₇NO₃
Molar mass: 175.23 g/mol
Exact mass: 175.1208 Da
logP: 2.41Crippen estimate
Polar surface area: 52.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled19.2% of notifiers
H302 Harmful if swallowed94.4% of notifiers
H312 Harmful in contact with skin99.5% of notifiers
H332 Harmful if inhaled99.7% of notifiers
H400 Very toxic to aquatic life21.2% of notifiers
H410 Very toxic to aquatic life with long lasting effects21.2% of notifiers
H411 Toxic to aquatic life with long lasting effects76.4% of notifiers

Aggregated from 788 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, P501

Identifiers

CAS number

27247-96-7

SMILES

CCCCC(CC)CO[N+](=O)[O-]

InChIKey

NKRVGWFEFKCZAP-UHFFFAOYSA-N

InChI

InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3

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Names and synonyms

6 names

Nitric acid, 2-ethylhexyl ester
Nitronal
Miakron 2000
Hitec 4348
2-Ethyl-1-hexyl nitrate
2-Ethylhexanol nitrate

Work with 2-Ethylhexyl nitrate

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

Di(2-ethylhexyl)ether10143-60-955 % similar Butyl nitrate928-45-055 % similar Amyl nitrate1002-16-053 % similar Bis(2-ethylhexyl) phosphite3658-48-849 % similar Tris(2-ethylhexyl) phosphate78-42-249 % similar Tetra-(2-ethylhexoxy)silane115-82-249 % similar Propyl nitrate627-13-448 % similar 2-Ethylhexyl acetate103-09-346 % similar

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

Same formula

tert-Butyl N-((2R)-1-hydroxypropan-2-yl)carbamate106391-86-0 N-Boc-(R)-1-amino-2-propanol119768-44-4 (2S,3R)-2-Amino-3-(tert-butoxy)butanoic acid4378-13-6 (2-Hydroxyethyl)methylcarbamic acid 1,1-dimethylethyl ester57561-39-4 3-(Boc-amino)-1-propanol58885-58-8 1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate79069-13-9

Elsewhere

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