3-methylbutanoyl 3-methylbutanoate

• ChemBase ID: 109442
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: CC(C)CC(=O)OC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)OC(=O)CC(C)C)C
• InChI: InChI=1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: FREZLSIGWNCSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanoyl 3-methylbutanoate
• IUPAC Traditional name: 3-methylbutanoyl 3-methylbutanoate
• Synonyms: ISOVALERIC ANHYDRIDE; 3-Methylbutyric anhydride; Isovaleric anhydride; Isopentanoic anhydride; 3-甲基丁酸酐; 异戊酸酐

Database IDs

• CAS Number: 1468-39-9
• EC Number: 215-994-3
• MDL Number: MFCD00015051
• Beilstein Number: 1635850
• PubChem SID: 24881752; 162094981
• PubChem CID: 73847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5517278
• LogD (pH = 7.4): 2.5517278
• Log P: 2.5517278
• Molar Refractivity: 49.635 cm^3
• Polarizability: 19.997911 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -65°C
• Boiling Point: 103-104°C/24mm; 105°C
• Flash Point: 91°C(195°F)
• Density: 0.927; 0.932 g/mL at 20 °C(lit.); 0.94 g/ml
• Refractive Index: 1.4170; n20/D 1.417

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2922; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 24-34; 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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 2922 8/PG 2

Product Information

• Purity: ≥95.0% (GC); 95%
• Linear Formula: [(CH3)2CHCH2CO]2O

DETAILS

MP Biomedicals - 05211081

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 59855

Packaging
25 mL in glass bottle