5-propyloxolan-2-one

• ChemBase ID: 109548
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCCC1CCC(=O)O1
• Canonical SMILES: CCCC1CCC(=O)O1
• InChI: InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
• InChIKey: VLSVVMPLPMNWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyloxolan-2-one
• IUPAC Traditional name: 5-propyloxolan-2-one
• Synonyms: γ-HEPTALACTONE; (±)-4-Heptanolide; (±)-Dihydro-5-propyl-2(3H)-furanone; (±)-γ-Propyl-γ-butyrolactone; (±)-4-Heptanolide; γ-Heptalactone; (±)-丙位庚内酯; (±)-γ-丙基-γ-丁内酯; (±)-丙位庚内酯; γ-庚内酯

Database IDs

• CAS Number: 105-21-5
• EC Number: 203-279-9
• MDL Number: MFCD00036498
• Beilstein Number: 109569
• PubChem SID: 24901126; 24845053; 162095227
• PubChem CID: 7742
• FEMA ID: 2539
• Council of Europe Number: 2253
• Flavis Number: 10.02

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5332174
• LogD (pH = 7.4): 1.5332174
• Log P: 1.5332174
• Molar Refractivity: 33.8519 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-62 °C/2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442; n20/D 1.442(lit.)
• Organoleptic: caramel; coconut; herbaceous; sweet

Safety Information

• RTECS: LU3697000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

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

Product Information

• Purity: ≥98%; ≥98.0% (GC)
• Grade: analytical standard; FG; Halal; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C7H12O2

DETAILS

MP Biomedicals - 05211536

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W253901

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum