5-butyloxolan-2-one

• ChemBase ID: 109251
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCCCC1CCC(=O)O1
• Canonical SMILES: CCCCC1CCC(=O)O1
• InChI: InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
• InChIKey: IPBFYZQJXZJBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyloxolan-2-one
• IUPAC Traditional name: 5-butyloxolan-2-one
• Synonyms: γ-OCTALACTONE; γ-Octanoic lactone; γ-Octalactone; 4-Hydroxy octanoic acid; Octano-1,4-lactone; γ-Octanoic lactone; 4-Hydroxyoctanoic acid lactone; gamma-Octalactone; gamma-Octanolactone; γ-辛内酯; 1,4-辛内酯; 4-羟基辛酸; γ-辛内酯; 1,4-辛内酯

Database IDs

• CAS Number: 104-50-7
• EC Number: 203-208-1
• MDL Number: MFCD00005402
• PubChem SID: 24901331; 162094925; 24897992; 24901332
• PubChem CID: 7704
• FEMA ID: 2796
• Council of Europe Number: 2274c; 2274
• Flavis Number: 10.022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9777861
• LogD (pH = 7.4): 1.9777861
• Log P: 1.9777861
• Molar Refractivity: 38.4529 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 233-235°C; 234 °C(lit.)
• Flash Point: 113 °C; 126°C(259°F); 235.4 °F
• Density: 0.981; 0.981 g/mL at 25 °C(lit.)
• Refractive Index: 1.444; n20/D 1.444(lit.)
• Organoleptic: coconut; creamy; herbaceous; peach

Safety Information

• RTECS: LU3562000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%; 98%
• Grade: FG; Halal; Kosher; natural; NI
• Empirical Formula (Hill Notation): C8H14O2

DETAILS

MP Biomedicals - 05210340

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O4008

Packaging
25 g in glass bottle

Sigma Aldrich - W279609

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

Sigma Aldrich - W279617

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle