bis(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl butanedioate

• ChemBase ID: 146480
• Molecular Formular: C24H42O4
• Molecular Mass: 394.58788
• Monoisotopic Mass: 394.30830982
• SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)CCC(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C)C(C)C
• Canonical SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(C)C
• InChI: InChI=1S/C24H42O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-14H2,1-6H3/t17-,18-,19+,20+,21-,22-/m0/s1
• InChIKey: YZXZAUAIVAZWFN-RBFKZVKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl butanedioate
• IUPAC Traditional name: bis(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl butanedioate
• Synonyms: (1S)-(+)-Dimenthyl succinate; (1S)-(+)-琥珀酸二薄荷酯

Database IDs

• CAS Number: 96149-05-2
• MDL Number: MFCD00064534
• PubChem SID: 162240676; 24858491
• PubChem CID: 11188597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2590055
• LogD (pH = 7.4): 6.2590055
• Log P: 6.2590055
• Molar Refractivity: 111.4432 cm^3
• Polarizability: 45.002323 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.)
• Boiling Point: 200-205 °C/2 mmHg(lit.)
• Optical Rotation: [α]20/D +89°, c = 5 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C24H42O4

DETAILS

Sigma Aldrich - 306347

Packaging
1, 5 g in glass bottle