pentyl pentanoate

• ChemBase ID: 109929
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCOC(=O)CCCC
• Canonical SMILES: CCCCCOC(=O)CCCC
• InChI: InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3
• InChIKey: FGPPDYNPZTUNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl pentanoate
• IUPAC Traditional name: pentyl pentanoate
• Synonyms: AMYL VALERATE; Pentyl valerate; Pentyl pentanoate; 正戊酸正戊酯

Database IDs

• CAS Number: 2173-56-0
• EC Number: 218-528-7
• MDL Number: MFCD00042904
• Beilstein Number: 1754427
• PubChem SID: 24890015; 162096363
• PubChem CID: 62433
• Wikipedia Title: Pentyl_pentanoate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2806892
• LogD (pH = 7.4): 3.2806892
• Log P: 3.2806892
• Molar Refractivity: 49.7163 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: °C
• Boiling Point: 201-203 °C(lit.); 207 °C
• Flash Point: 177.8 °F; 81 °C
• Density: 0.865 g/mL at 20 °C(lit.); 0.874 g/cm3
• Refractive Index: n20/D 1.417

Safety Information

• RTECS: SA4250000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: CH3(CH2)2CH2COO(CH2)4CH3

DETAILS

MP Biomedicals - 05213052

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 94565

Packaging
100 mL in glass bottle