5-octyloxolan-2-one

• ChemBase ID: 90511
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: O1C(=O)CCC1CCCCCCCC
• Canonical SMILES: CCCCCCCCC1CCC(=O)O1
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
• InChIKey: WGPCZPLRVAWXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-octyloxolan-2-one
• IUPAC Traditional name: 5-octyloxolan-2-one
• Synonyms: (±)-4-Dodecanolide; gamma-Dodecanolactone; 5-Octyldihydrofuran-2(3H)-one; (±)-γ-Octyl-γ-butyrolactone; (±)-4-Dodecanolide; (±)-Dihydro-5-octyl-2(3H)-furanone; γ-Dodecalactone; (±)-丙位十二内酯; (±)-γ-辛基-γ-丁内酯; (±)-丙位十二内酯; (±)-二氢-5-辛基-2(3H)-呋喃酮; γ-十二内酯

Database IDs

• CAS Number: 2305-05-7
• EC Number: 218-971-6
• MDL Number: MFCD00036499
• Beilstein Number: 126680
• PubChem SID: 24901047; 162077308; 24845068
• PubChem CID: 16821
• FEMA ID: 2400
• Council of Europe Number: 2240
• Flavis Number: 10.019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7560606
• LogD (pH = 7.4): 3.7560606
• Log P: 3.7560606
• Molar Refractivity: 56.8569 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-18 °C(lit.)
• Boiling Point: 130-132 °C/1.5 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452; n20/D 1.452(lit.)
• Organoleptic: musty; fruity; fatty

Safety Information

• Storage Warning: Irritant
• RTECS: LU3600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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: ≥97%; ≥98.0% (GC)
• Grade: analytical standard; FG; Halal; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H22O2

DETAILS

Sigma Aldrich - W240001

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