3-methylbutyl 3-methylbutanoate

• ChemBase ID: 109440
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CC(C)CCOC(=O)CC(C)C
• Canonical SMILES: CC(CCOC(=O)CC(C)C)C
• InChI: InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
• InChIKey: XINCECQTMHSORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 3-methylbutanoate
• IUPAC Traditional name: isoamyl isovalerate
• Synonyms: ISOAMYL ISOVALERATE; Isoamyl isovalerate; Isopentyl 3-methylbutanoate; 异戊酸异戊酯

Database IDs

• CAS Number: 659-70-1
• EC Number: 211-536-1
• MDL Number: MFCD00048369
• PubChem SID: 24900855; 24900854; 162094824
• PubChem CID: 12613
• FEMA ID: 2085
• Council of Europe Number: 458
• Flavis Number: 9.463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.96559
• LogD (pH = 7.4): 2.96559
• Log P: 2.96559
• Molar Refractivity: 49.6115 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192-193 °C(lit.)
• Flash Point: 152.6 °F; 67 °C
• Density: 0.854 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)
• Organoleptic: apple; apricot; banana; mango; sweet; green; wine-like; apple; apricot; mango; sweet

Safety Information

• RTECS: NY1508000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%
• Grade: FG; Halal; Kosher; natural; NI
• Impurities: <30% 2-methylbutyl isovalerate
• Linear Formula: (CH3)2CHCH2CO2CH2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05211073

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W208515

Biochem/physiol Actions
Taste at 1.0 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

Sigma Aldrich - W208507

Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in poly drum