pentanoyl pentanoate

• ChemBase ID: 105095
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: CCCCC(=O)OC(=O)CCCC
• Canonical SMILES: CCCCC(=O)OC(=O)CCCC
• InChI: InChI=1S/C10H18O3/c1-3-5-7-9(11)13-10(12)8-6-4-2/h3-8H2,1-2H3
• InChIKey: DUCKXCGALKOSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanoyl pentanoate
• IUPAC Traditional name: pentanoic acid, anhydride
• Synonyms: Valeric anhydride; Pentanoic anhydride; VALERIC ANHYDRIDE; 戊酐; 戊酸酐

Database IDs

• CAS Number: 2082-59-9
• EC Number: 218-212-9
• MDL Number: MFCD00009477
• Beilstein Number: 1770130
• PubChem SID: 24890010; 24854770; 162092253
• PubChem CID: 74959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.866827
• LogD (pH = 7.4): 2.866827
• Log P: 2.866827
• Molar Refractivity: 49.7398 cm^3
• Polarizability: 19.997911 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -56 °C(lit.); -56°C
• Boiling Point: 111-112°C; 228-230 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.942 g/ml; 0.944 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.421; n20/D 1.421(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ~98%; ≥98.0% (NT); 97%
• Grade: purum
• Linear Formula: [CH3(CH2)3CO]2O

DETAILS

MP Biomedicals - 02158785

Purity: ~98%
1 ml = approx. 0.94 g

Sigma Aldrich - 245933

Packaging
100, 500 mL in glass bottle