Basic information
- Standard SMILES
CC(C)Cc1ccnn1-c1ccccc1- InChIKey
HROKYPLYBSHRSM-UHFFFAOYSA-N- Molecular formula
- C13H16N2
- Average molar mass
- 200.28 g/mol
- Monoisotopic mass
- 200.13134851
Names & identifiers
- Preferred name
- 5-Isobutyl-1-phenyl-1H-pyrazole
- IUPAC
- 5-(2-methylpropyl)-1-phenylpyrazole
- English name
- 1-OCTEN-3-OL
- Molecular formula
- C13H16N2
- Molecular weight
- 200.28
Names & synonyms
Show more names
Database identifiers
- CAS
3191-86-4- PubChem CID
- 73553815
- DTXSID
DTXSID501279516
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Boiling point
- 84 · 84-85 °C25 mm Hg(lit.)
- Density
- 0.83 g/mL · 0.83 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.437(lit.)
- Flash point
- 142 °F · 142 °F
- color
- A colourless liquid.
- CAS DataBase Reference
- 3191 · 3191-86-4(CAS DataBase Reference)
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 3300000 · RH3300000
- Toxicity
- 50 in · The acute oral LD50 in rats was reported as 0.34 g/kg and the acute dermal LD50 in rabbits as 3.3 g/kg.
Safety & regulation
Safety data
- wgk
- 3
- rtecs
- RH3300000
- Toxicity
- The acute oral LD50 in rats was reported as 0.34 g/kg and the acute dermal LD50 in rabbits as 3.3 g/kg.
- risk_code
- 22-36/38
- hazard_code
- Xn
- safety_code
- 26-36
Chemistry & industry
Applications
OccurrenceOriginally reported to be found in the mushroom Armillaria matsutake, a parasite growing on the radical hairs of Pinus densiflora in the forests of Japan. It has been isolated also from the essential oils of Mentha pulegium L., lavender and M. timjia.
Uses1-OCTEN-3-OL has been identified in Lavandin and many other important essential oils, it has become extremely popular in the art and science of preparing artificial or "reconstituted" essential oils. This is where the alcohol finds its main outlet. It also used in flavors (and in artificial Spearmint), such as Spice, Fruit, etc. usuall> in very low concentration: 0.2 to 6 ppm in the finished consumer product.
Preparation methods
PreparationBy a vinyl Grignard reaction on hexaldehyde or from amyl magnesium bromide and acrolein.
Suppliers5 total
Related reactions
No reaction records under the current filter.
Linked notes
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