5-pentyloxolan-2-one

• ChemBase ID: 110803
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCCC1CCC(=O)O1
• Canonical SMILES: CCCCCC1CCC(=O)O1
• InChI: InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
• InChIKey: OALYTRUKMRCXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-pentyloxolan-2-one
• IUPAC Traditional name: 5-pentyloxolan-2-one
• Synonyms: γ-Nonanoic lactone; γ-Nonanoic lactone; gamma-Nonalactone; 5-pentyldihydrofuran-2(3H)-one; γ-NONALACTONE; γ-壬内酯; 十八醛; γ-壬内酯

Database IDs

• CAS Number: 104-61-0
• EC Number: 203-219-1
• MDL Number: MFCD00005403
• PubChem SID: 162103055; 24901323; 24857580
• PubChem CID: 7710
• FEMA ID: 2781
• Council of Europe Number: 178
• Flavis Number: 10.001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4223547
• LogD (pH = 7.4): 2.4223547
• Log P: 2.4223547
• Molar Refractivity: 43.0539 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-122 °C/6 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.976 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)
• Organoleptic: anise; coconut; fatty; herbaceous

Safety Information

• RTECS: LU3675000
• German water hazard class: 1
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)
• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%
• Grade: Kosher; NI
• Empirical Formula (Hill Notation): C9H16O2
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05216402

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W278106

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 292370

Packaging
5, 100 mL in glass bottle