cis-3-Hexenyl isovalerate

C11H20O2CAS 35154-45-1184.28 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C11H20O2
Molar mass
184.28 g/mol
Exact mass
184.1463 Da
Density
0.874–0.876 g/mL
Boiling point
199 °C
logP
2.93Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

Warning
Flammable (GHS02)

Aggregated from 239 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
35154-45-1
SMILES
CC/C=CCCOC(=O)CC(C)C
InChIKey
AIQLNKITFBJPFO-WAYWQWQTSA-N
InChI
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-

Weigh it out

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Names and synonyms

14 names · show all
  • 3-Hexenyl isovalerate, (3Z)-
  • Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester
  • Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-
  • Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester
  • AI 3-35966
  • cis-3-Hexenyl isopentanoate
  • (Z)-Hex-3-enyl 3-methylbutanoate
  • (Z)-3-Hexenyl isovalerate
  • (Z)-3-Hexen-1-yl isovalerate
  • cis-Hex-3-enyl 3-methylbutanoate
  • (Z)-3-Hexenyl 3-methylbutyrate
  • cis-3-Hexenyl 3-methylbutyrate
  • (3Z)-Hexenyl isovalerate
  • (3Z)-Hexenyl 3-methyl butyrate

Work with cis-3-Hexenyl isovalerate

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

cis-3-Hexenyl propionate33467-74-265 % similar cis-3-Hexenyl butanoate16491-36-461 % similar cis-3-Hexenyl isobutyrate41519-23-757 % similar (Z)-3-Hexenyl hexanoate31501-11-856 % similar Isoamyl isovalerate659-70-156 % similar Butyl isovalerate109-19-356 % similar Ethyl isovalerate108-64-553 % similar 3-Hexenyl acetate1708-82-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethylhexyl acrylate103-11-7 γ-Undecalactone104-67-6 Citronellyl formate105-85-1 2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-4 Undecylenic acid112-38-9 Octyl acrylate2499-59-4 Isooctyl acrylate29590-42-9 cis-3-Hexenyl valerate35852-46-1

Elsewhere

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