heptyl 2-methylpropanoate

• ChemBase ID: 150991
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCCOC(=O)C(C)C
• Canonical SMILES: CCCCCCCOC(=O)C(C)C
• InChI: InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
• InChIKey: RFDUMBPGZUIKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl 2-methylpropanoate
• IUPAC Traditional name: heptyl 2-methylpropanoate
• Synonyms: Heptyl isobutyrate; 异丁酸庚酯

Database IDs

• CAS Number: 2349-13-5
• EC Number: 219-076-3
• MDL Number: MFCD00129704
• PubChem SID: 162245150; 24901138
• PubChem CID: 61304
• FEMA ID: 2550
• Council of Europe Number: 295
• Flavis Number: 9.42

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8236754
• LogD (pH = 7.4): 3.8236754
• Log P: 3.8236754
• Molar Refractivity: 54.2908 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.863 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.418(lit.)
• Organoleptic: apricot; cherry; grape; oily; orange; woody; herbaceous; fruity; peach; pear; pineapple; plum; raspberry; wine-like; green

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%
• Linear Formula: (CH3)2CHCO2(CH2)6CH3

DETAILS

Sigma Aldrich - W255009

Biochem/physiol Actions
Odor at 1%
Taste at 5-20 ppm
Other Notes
Natural occurrence: Hop Oil.