6-pentyloxan-2-one

• ChemBase ID: 90468
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: O1C(CCCC1=O)CCCCC
• Canonical SMILES: CCCCCC1CCCC(=O)O1
• InChI: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
• InChIKey: GHBSPIPJMLAMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-pentyloxan-2-one
• IUPAC Traditional name: delta-decalactone
• Synonyms: delta-Decanolactone; 6-pentyltetrahydro-2H-pyran-2-one; delta-DECALACTONE; δ-Decanolactone; (±)-δ-Pentyl-δ-valerolactone; (±)-5-Decanolide; (±)-6-Pentyltetrahydro-2H-pyran-2-one; 5-Hydroxydecanoic acid δ-lactone; δ-Decalactone; 5-Decanolide; (±)-5-Decanolide; delta-Decalactone; 5-Decanolide; delta-Decanolactone; δ-癸内酯; (±)-δ-戊基-δ-戊内酯; (±)-6-戊基-2H-四氢吡喃-2-酮; (±)-丁位癸内酯; 5-羟基癸酸δ-内酯; δ-癸内酯; 丁位癸内酯; (±)-丁位癸内酯

Database IDs

• CAS Number: 705-86-2
• EC Number: 211-889-1
• MDL Number: MFCD00006649
• Beilstein Number: 117520
• PubChem SID: 162077273; 24901015; 24857954; 24845004; 24901014
• PubChem CID: 12810
• FEMA ID: 2361
• Council of Europe Number: 621
• Flavis Number: 10.007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8669233
• LogD (pH = 7.4): 2.8669233
• Log P: 2.8669233
• Molar Refractivity: 47.6549 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25°C; -27 °C(lit.)
• Boiling Point: 117-120 °C/0.02 mmHg(lit.); 117-120°C/0.02mm; 117-120°C/0.02m
• Flash Point: >110°C; >113 °C; >235.4 °F; 145°C(293°F)
• Density: 0.954; 0.954 g/mL at 25 °C(lit.); 0.971
• Refractive Index: 1.4580; n20/D 1.458; n20/D 1.458(lit.)
• Organoleptic: apricot; butter; coconut; creamy; fruity; fatty; nutty; peach; plum; sweet; wine-like; butter; coconut; creamy; fruity; peach; plum; sweet; wine-like

Safety Information

• Storage Warning: Irritant
• RTECS: UQ1355000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• 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); 95+%; 97%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05226255

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W236128

General description
Natural Occurrence: Sherry, white wine, mango, cassava, loganberry and fresh plum.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - W236101

Other Notes
Natural occurrence: Sherry, white wine, mango, cassava, loganberry and fresh plum.
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 298069

Packaging
100 mL in glass bottle