3,5-Dimethyl-1-hexyn-3-ol
Properties
- Molecular formula
- C8H14O
- Molar mass
- 126.20 g/mol
- Exact mass
- 126.1045 Da
- Density
- 0.859 g/mL (at 12 °C)
- Boiling point
- 148 °C
- logP
- 1.42Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 2
Hazards
Danger
- H226 Flammable liquid and vapor77.7% of notifiers
- H301 Toxic if swallowed27.5% of notifiers
- H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled10.4% of notifiers
- H302 Harmful if swallowed50.8% of notifiers
- H311 Toxic in contact with skin20.7% of notifiers
- H312 Harmful in contact with skin22.3% of notifiers
- H315 Causes skin irritation47.2% of notifiers
- H319 Causes serious eye irritation67.9% of notifiers
- H331 Toxic if inhaled20.7% of notifiers
- H332 Harmful if inhaled10.9% of notifiers
Aggregated from 193 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
107-54-0SMILES
C#CC(C)(O)CC(C)CInChIKey
NECRQCBKTGZNMH-UHFFFAOYSA-NInChI
InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- 1-Hexyn-3-ol, 3,5-dimethyl-
- Surfynol 61
- 3,5-Dimethylhexyn-3-ol
- NSC 978
- Surfynol S 61
- 3,5-Dimethyl-1-hexyne-3-ol
- Surfinol 61
Work with 3,5-Dimethyl-1-hexyn-3-ol
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
3,6-Dimethyl-1-heptyn-3-ol19549-98-568 % similar
2,4,7,9-Tetramethyl-5-decyne-4,7-diol126-86-365 % similar
3-Methyl-1-pentyn-3-ol77-75-854 % similar
3,4-Dimethyl-1-pentyn-3-ol1482-15-139 % similar
3,5-Dimethyl-3-hexanol4209-91-038 % similar
2,2,4-Trimethylpentane540-84-137 % similar
2-Methylbut-3-yn-2-ol115-19-536 % similar
4,6-Dimethylhept-1-en-4-ol32189-75-633 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.