2-({[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)benzoic acid

• ChemBase ID: 139122
• Molecular Formular: C18H24O4
• Molecular Mass: 304.38076
• Monoisotopic Mass: 304.16745925
• SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)c1ccccc1C(=O)O)C(C)C
• Canonical SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)c1ccccc1C(=O)O)C(C)C
• InChI: InChI=1S/C18H24O4/c1-11(2)13-9-8-12(3)10-16(13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-7,11-13,16H,8-10H2,1-3H3,(H,19,20)/t12-,13+,16-/m0/s1
• InChIKey: LJFJPDHXAWVDSA-ZENOOKHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)benzoic acid
• IUPAC Traditional name: 2-({[(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxy}carbonyl)benzoic acid
• Synonyms: (+)-mono-(1S)-Menthyl phthalate; Mono-(1S)-(+)-menthyl phthalate; (+)-单-(1S)-邻苯二甲酸薄荷酯

Database IDs

• CAS Number: 53623-42-0
• MDL Number: MFCD00045486
• PubChem SID: 162233372
• PubChem CID: 10953367

CALCULATED PROPERTIES

• Acid pKa: 3.0837572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4314868
• LogD (pH = 7.4): 1.3533926
• Log P: 4.817156
• Molar Refractivity: 84.5235 cm^3
• Polarizability: 32.923424 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-113 °C(lit.)
• Optical Rotation: [α]20/D +93°, c = 5 in chloroform

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

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C18H24O4