6-heptyloxan-2-one

• ChemBase ID: 90510
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: O1C(CCCCCCC)CCCC1=O
• Canonical SMILES: CCCCCCCC1CCCC(=O)O1
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
• InChIKey: QRPLZGZHJABGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-heptyloxan-2-one
• IUPAC Traditional name: delta-dodecalactone
• Synonyms: delta-Dodecanolactone; 5-Dodecanolide; 6-(Hept-1-yl)tetrahydro-2H-pyran-2-one; delta-DODECALACTONE; 6-heptyltetrahydro-2H-pyran-2-one; (±)-δ-Heptyl-δ-valerolactone; (±)-5-Dodecanolide; (±)-6-Heptyltetrahydro-2H-pyran-2-one; 5-Hydroxydodecanoic acid δ-lactone; δ-Dodecalactone; (±)-5-Dodecanolide; 1,5-Dodecanolide; 5-Hydroxydodecanoic acid lactone; delta-Dodecanolactone; 5-Dodecanolide; (±)-δ-庚基-δ-戊内酯; (±)-6-庚基四氢-2H-吡喃-2-酮; (±)-丁位十二内酯; 5-羟基十二烷酸 δ-内酯; δ-十二内酯; (±)-丁位十二内酯; 丁位十二内酯

Database IDs

• CAS Number: 713-95-1
• EC Number: 211-932-4
• MDL Number: MFCD00006651
• Beilstein Number: 1282749
• PubChem SID: 24857955; 24845067; 24901048; 162077307
• PubChem CID: 12844
• FEMA ID: 2401
• Council of Europe Number: 624
• Flavis Number: 10.008

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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -12 °C(lit.); -12°C; -7°C
• Boiling Point: 126°C/1mm; 140-141 °C/1 mmHg(lit.); 288°C
• Flash Point: >110°C; 113 °C; 165°C(329°F); 235.4 °F
• Density: 0.942; 0.942 g/mL at 25 °C(lit.); 0.950
• Refractive Index: 1.4600; n20/D 1.460; n20/D 1.460(lit.)
• Organoleptic: butter; cheese; coconut; creamy; oily; peach; wine-like

Safety Information

• Storage Warning: Irritant
• RTECS: UQ0850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• 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: 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: ≥98%; ≥98.0% (GC); 98%; 99%
• Grade: analytical standard; FG; Halal; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H22O2

DETAILS

MP Biomedicals - 05226378

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 298077

Packaging
5, 100, 500 mL in glass bottle

Sigma Aldrich - W240109

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Blue cheese, heated butter, pork fat, rum, sherry and cheeses.
Packaging
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in comp drum