Basic information
- CAS
108419-33-6- Standard SMILES
CCCC(CCOC(C)=O)C(C)C- InChIKey
KKCGMSRNPUOKBU-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Names & identifiers
- Preferred name
- 3-Isopropylhexyl acetate
- IUPAC
- 3-propan-2-ylhexyl acetate
- English name
- Acetic acid, alkyl (C8 to C10) esters mixture
- Molecular formula
- CH3CO2R,R=C9H19(primarily)
- Molecular weight
- 0
Names & synonyms
3-Isopropylhexyl acetate3-(propan-2-yl)hexyl acetateDTXSID50274193Acetic acid,alkyl(c8 to c10)esters mixtureaceticacid,c8-10-branchedalkylesters,c9-rich;ACETIC ACID, ALKYL (C8 TO C10) ESTERS MIXTURE;Essigsure, C8-C10-verzweigte Alkylester, C9-reich;C8-10-alkyl acetates, branched, nonyl acetate-richaceticacid,c8-10-branchedalkylesters,c9-richAcetic acid, alkyl (C8 to C10) esters mixtureEssigsure, C8-C10-verzweigte Alkylester, C9-reichC8-10-alkyl acetates, branched, nonyl acetate-rich
Database identifiers
- CAS
108419-33-6- PubChem CID
- 86285
- DTXSID
DTXSID50274193
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Boiling point
- 205 · 205-235 °C(lit.)
- Density
- 0.87 g/mL · 0.87 g/mL at 25 °C(lit.)
- vapor pressure
- 76 · 76-362Pa at 20-50℃
- refractive index
- 20 · n20/D 1.426(lit.)
- Flash point
- 90 °C · 90 °C
- form
- liquid
- LogP
- 3.66 · 3.66-4.72 at 25℃ and pH7
- EPA Substance Registry System
- 8 · Acetic acid, C8-10-branched alkyl esters, C9-rich (108419-33-6)
- Symbol(GHS)
- 8 · GHS08,GHS06
- Signal word
- Danger
- Hazard statements
- 315 · H315-H304-H335-H319-H336
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P403+P233-P405-P501
- RIDADR
- 1993 · UN 1993 / PGIII
- TSCA
- TSCA listed
- REACH Registrations
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
- tsca
- TSCA listed
- ridadr
- UN 1993 / PGIII
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS06
- Hazard statements
- H315-H304-H335-H319-H336
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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