Propyl 2-methylvalerate
Basic information
- CAS
6639-14-1- Standard SMILES
CCCOC(=O)C(C)CCC- InChIKey
AJYNZTLCODJWQR-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- Propyl 2-methylvalerate
- IUPAC
- propyl 2-methylpentanoate
- English name
- propyl 2-methylpentanoate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
Propyl 2-methylpentanoatePropyl 2-methylvalerate6639-14-1N-PROPYL 2-METHYLVALERATEn-Propyl 2-methylvalerate, 98%Propyl 2-methylpentanoate #SCHEMBL3905507SCHEMBL5009666SCHEMBL8684394SCHEMBL27756272AJYNZTLCODJWQR-UHFFFAOYSA-DTXSID60280649
Show more names
NSC17877NSC-17877AKOS009157705CS-0454643InChI=1/C9H18O2/c1-4-6-8(3)9(10)11-7-5-2/h8H,4-7H2,1-3H3
Database identifiers
- CAS
6639-14-1- PubChem CID
- 226895
- DTXSID
DTXSID60280649- Nikkaji
- J1.424.110H
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Boiling point
- 176.5 · 176.5±8.0 °C(Predicted)
- Density
- 0.874 · 0.874±0.06 g/cm3(Predicted)
- Flash point
- 51 ° · 51°(124°F)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a
- HazardClass
- 3 · 3
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226-H315-H319-H335
- Precautionary statements
- P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a
Suppliers
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Related reactions
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Compound notes
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