5-methyl-2-(propan-2-yl)cyclohexyl 3-methylbutanoate

• ChemBase ID: 108114
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: CC(C)CC(=O)OC1CC(C)CCC1C(C)C
• Canonical SMILES: CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C
• InChI: InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3
• InChIKey: VYQSSWZYPCCBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexyl 3-methylbutanoate
• IUPAC Traditional name: validol
• Synonyms: Menthyl isovalerate; MENTHYL ISOVALERATE; 异戊酸薄荷酯

Database IDs

• CAS Number: 16409-46-4
• EC Number: 240-460-1
• MDL Number: MFCD00045488
• PubChem SID: 24901234; 162095115
• PubChem CID: 565690
• FEMA ID: 2669
• Council of Europe Number: 450
• Flavis Number: 9.455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5375223
• LogD (pH = 7.4): 4.5375223
• Log P: 4.5375223
• Molar Refractivity: 70.3733 cm^3
• Polarizability: 28.394894 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 260-262 °C/750 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.909 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D -64°, neat
• Organoleptic: fruity; woody; sweet

Safety Information

• RTECS: OT0720000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; NI
• Empirical Formula (Hill Notation): C15H28O2

DETAILS

MP Biomedicals - 05206111

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W266906

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum