5-heptyloxolan-2-one

• ChemBase ID: 111538
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCCCCCCC1CCC(=O)O1
• Canonical SMILES: CCCCCCCC1CCC(=O)O1
• InChI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
• InChIKey: PHXATPHONSXBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-heptyloxolan-2-one
• IUPAC Traditional name: 5-heptyldihydro-2(3H)-furanone
• Synonyms: γ-UNDECALACTONE; Undecanoic γ-lactone; Aldehyde C14; Undecanoic γ-lactone; γ-Undecalactone; 4-Hydroxyundecanoic acid lactone; gamma-Undecalactone; gamma-Undecanolactone; 桃醛; γ-十一内酯; γ-十一内酯; 十四醛; 桃醛; γ-十一烷酸内酯

Database IDs

• CAS Number: 104-67-6
• EC Number: 203-225-4
• MDL Number: MFCD00005405
• Beilstein Number: 81943
• PubChem SID: 162106579; 24900667; 24901459
• PubChem CID: 7714
• FEMA ID: 3091
• Council of Europe Number: 179
• Flavis Number: 10.002

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.311492
• LogD (pH = 7.4): 3.311492
• Log P: 3.311492
• Molar Refractivity: 52.2559 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-166 °C/13 mmHg(lit.); 164-166°C/13mm
• Flash Point: 113 °C; 156°C(312°F); 235.4 °F
• Density: 0.949; 0.949 g/mL at 25 °C(lit.)
• Refractive Index: 1.4500; n20/D 1.45(lit.); n20/D 1.452
• Organoleptic: musty; peach; sweet; earthy

Safety Information

• RTECS: YQ2485000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, 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%; 99%
• Grade: FG; Halal; Kosher; natural (US); NI
• Empirical Formula (Hill Notation): C11H20O2

DETAILS

MP Biomedicals - 05219782

MP Biomedicals Rare Chemical collection

Sigma Aldrich - U806

Packaging
100 mL in glass bottle

Sigma Aldrich - W309109

Packaging
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in comp drum

Sigma Aldrich - W309101

Packaging
1 sample in glass bottle
500 g in poly bottle