2-methylpropyl 2-methylpropanoate

• ChemBase ID: 107093
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CC(C)COC(=O)C(C)C
• Canonical SMILES: CC(COC(=O)C(C)C)C
• InChI: InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
• InChIKey: RXGUIWHIADMCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-methylpropanoate
• IUPAC Traditional name: isobutyl isobutyrate
• Synonyms: ISOBUTYL ISOBUTYRATE; Isobutyric acid isobutyl ester; Isobutyl isobutyrate; 异丁酸异丁酯

Database IDs

• CAS Number: 97-85-8
• EC Number: 202-612-5
• MDL Number: MFCD00008916
• Beilstein Number: 1701355
• Merck Index: 145145
• PubChem SID: 24900904; 24856807; 24900905; 24878238; 162093747
• PubChem CID: 7351
• FEMA ID: 2189
• Council of Europe Number: 292; 0292
• Flavis Number: 9.417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4103737
• LogD (pH = 7.4): 2.4103737
• Log P: 2.4103737
• Molar Refractivity: 40.3584 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -81 °C(lit.); -81°C
• Boiling Point: 145-152 °C(lit.); 147-149°C
• Flash Point: 104 °F; 37°C(98°F); 40 °C
• Auto Ignition Point: 810 °F
• Density: 0.855; 0.855 g/mL at 25 °C(lit.)
• Refractive Index: 1.3995; n20/D 1.398(lit.)
• Vapor Pressure: 1 mmHg ( 39.9 °C)
• Organoleptic: grape; grape; ethereal

Safety Information

• RTECS: NQ5250000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2528; UN2528
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2528 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥98%; 98%; 99%
• Grade: Kosher; natural; NI
• Linear Formula: (CH3)2CHCO2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05202523

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 537632

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - W218901

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum