2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate

• ChemBase ID: 111364
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CC1=CCC(CC1)C(C)(C)OC=O
• Canonical SMILES: O=COC(C1CCC(=CC1)C)(C)C
• InChI: InChI=1S/C11H18O2/c1-9-4-6-10(7-5-9)11(2,3)13-8-12/h4,8,10H,5-7H2,1-3H3
• InChIKey: IPYLQIQMGUZFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate
• IUPAC Traditional name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate
• Synonyms: p-menth-1-en-8-yl-formate; Terpinyl formate, mixture of isomers; TERPINYL FORMATE; 2-(4-甲基-3-环己烯-1-基)异丙醇甲酸酯

Database IDs

• CAS Number: 2153-26-6
• EC Number: 218-444-0
• MDL Number: MFCD00036672
• PubChem SID: 162096812; 24901450
• PubChem CID: 16537
• FEMA ID: 3052
• Council of Europe Number: 348
• Flavis Number: 9.081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5667243
• LogD (pH = 7.4): 2.5667243
• Log P: 2.5667243
• Molar Refractivity: 53.1229 cm^3
• Polarizability: 20.782658 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.981 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471(lit.)
• Organoleptic: citrus; floral; sweet

Safety Information

• RTECS: OT0220000
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Empirical Formula (Hill Notation): C11H18O2

DETAILS

MP Biomedicals - 05218855

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W305200

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