1,4-dimethyl (1r,4r)-cyclohexane-1,4-dicarboxylate

• ChemBase ID: 147996
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: COC(=O)[C@H]1CC[C@@H](CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC[C@H](CC1)C(=O)OC
• InChI: InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-
• InChIKey: LNGAGQAGYITKCW-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (1r,4r)-cyclohexane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl (1r,4r)-cyclohexane-1,4-dicarboxylate
• Synonyms: Dimethyl trans-cyclohexane-1,4-dicarboxylate; 反式-1,4-环己烷二羧酸二甲酯

Database IDs

• CAS Number: 3399-22-2
• MDL Number: MFCD00063917
• Beilstein Number: 2213375
• PubChem SID: 24862689; 162242176
• PubChem CID: 7198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4046891
• LogD (pH = 7.4): 1.4046891
• Log P: 1.4046891
• Molar Refractivity: 49.624 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69 °C; 67-69 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); 99%
• Grade: purum
• Linear Formula: C6H10(CO2CH3)2

DETAILS

Sigma Aldrich - 366684

Packaging
1 g in glass bottle