Basic information
- CAS
620-11-1- Standard SMILES
CCC(CC)OC(C)=O- InChIKey
PBKYSIMDORTIEU-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Names & identifiers
- Preferred name
- 3-Pentyl acetate
- IUPAC
- pentan-3-yl acetate
- English name
- 3-PENTYLACETATE
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
3-Pentyl acetate3-Pentanol, 3-acetate3-Amyl acetatediethylcarbinol acetateacetic acid 1-ethylpropyl esterpentan3-yl acetateRefChem:504749pentan-3-yl acetate1-Ethylpropyl acetate620-11-13-Pentanol, acetate1-Ethylpropyl ethanoate
Show more names
3-PENTYLACETATEUX93PE6EJ9NSC-11767NSC 117673-Pentyl ethanoate3-Pentanol, acetate (8CI)(9CI)UNII-UX93PE6EJ9acetic acid 3-pentyl ester
Database identifiers
- CAS
620-11-1- PubChem CID
- 69279
- DTXSID
DTXSID20211030- UNII
- UX93PE6EJ9
- Nikkaji
- J95.658I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 84.9
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Flash Point33.4 °C
Vapor Density0.879
Vapor Pressure7.85 mmHg
Physical DescriptionSee also N-AMYL ACETATE
Physicochemical properties
- Melting point
- -74.65 °C · -74.65°C (estimate)
- Boiling point
- 133.85 °C · 133.85°C
- Density
- 0.8712 · 0.8712
- refractive index
- 1.396 · 1.3960
- Henry's Law Constant
- 1.3 · 1.3×10-2 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
- CAS DataBase Reference
- 620 · 620-11-1
- FDA UNII
- 93 PE6EJ9 · UX93PE6EJ9
- RIDADR
- 1104 · 1104
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
- OEB
- A
- OEL
- TWA: 100.0 ppm; 525.0 mg/m3
- ridadr
- 1104
- hazard_class
- 3.2
- packing_group
- III
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers4 total
Syntechem Co.,Ltd[email protected]
吉良化学21-62165282 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
2 records
Compound notes
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