5-methyl-2-(propan-2-yl)cyclohexyl 2-aminobenzoate

• ChemBase ID: 109933
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: CC1CCC(C(C)C)C(C1)OC(=O)c1ccccc1N
• Canonical SMILES: CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C
• InChI: InChI=1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3
• InChIKey: SOXAGEOHPCXXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexyl 2-aminobenzoate
• IUPAC Traditional name: menthyl anthranilate
• Synonyms: Menthyl anthranilate; MENTHYL ANTHRANILATE; 薄荷醇邻氨基苯甲酸酯

Database IDs

• CAS Number: 134-09-8
• EC Number: 205-129-8
• MDL Number: MFCD00045487
• PubChem SID: 24867368; 162095602
• PubChem CID: 8633

CALCULATED PROPERTIES

• Acid pKa: 19.39169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9803867
• LogD (pH = 7.4): 4.9806437
• Log P: 4.980647
• Molar Refractivity: 81.9677 cm^3
• Polarizability: 31.736996 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 177-179 °C; 177-179 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 113 °C; 235.4 °F
• Density: 1.04 g/mL at 25 °C; 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.542(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; S: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

Product Information

• Purity: ≥98.5% (GC); 98%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C17H25NO2

DETAILS

Sigma Aldrich - 437387

Packaging
100 mL in poly bottle
500 mL in glass bottle