5-hexyloxolan-2-one

• ChemBase ID: 90461
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: O1C(CCC1=O)CCCCCC
• Canonical SMILES: CCCCCCC1CCC(=O)O1
• InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
• InChIKey: IFYYFLINQYPWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hexyloxolan-2-one
• IUPAC Traditional name: gamma-decalactone
• Synonyms: gamma-Decalactone; 4-Decanolide; gamma-Decanolactone; 4-Hydroxydecanoic acid γ-lactone; γ-Decanolactone; 5-hexyldihydrofuran-2(3H)-one; gamma-Decanolactone; γ-Decanolactone; γ-Decalactone; 4-Decanolide; γ-DECALACTONE; γ-十烷酸内酯; 4-羟基癸酸γ-内酯; 丙位癸内酯; 丙位癸内酯; γ-癸内酯

Database IDs

• CAS Number: 706-14-9
• EC Number: 211-892-8
• MDL Number: MFCD00005404
• Beilstein Number: 117547
• PubChem SID: 24858483; 24894183; 24901012; 162077267
• PubChem CID: 12813
• FEMA ID: 2360
• Council of Europe Number: 2230
• Flavis Number: 10.017

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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-153°C/15mm; 281 °C
• Flash Point: >110°C; 113 °C; 146°C(294°F); 235.4 °F
• Density: 0.948; 0.948 g/mL at 25 °C(lit.); 0.952 g/mL at 25 °C
• Refractive Index: 1.500; n20/D 1.449; n20/D 1.449(lit.)
• Organoleptic: peach

Safety Information

• Storage Warning: Irritant
• RTECS: LU4600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 3
• Risk Statements: 36/37/38; 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-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; 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: ≥97.0%; ≥97.0% (GC); ≥98%; 95+%; 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C10H18O2
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - W236004

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

Sigma Aldrich - D804

Packaging
5 g in glass bottle