1,3-dimethyl (1s,3s,5s,7s)-adamantane-1,3-dicarboxylate

• ChemBase ID: 145058
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: COC(=O)[C@@]12C[C@]3(C[C@@H](C1)C[C@H](C2)C3)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12C[C@@H]3C[C@@H](C1)C[C@](C2)(C3)C(=O)OC
• InChI: InChI=1S/C14H20O4/c1-17-11(15)13-4-9-3-10(5-13)7-14(6-9,8-13)12(16)18-2/h9-10H,3-8H2,1-2H3/t9-,10+,13+,14-
• InChIKey: YXMDGBXGJKYMQL-DHPDLVEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl (1s,3s,5s,7s)-adamantane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl (1s,3s,5s,7s)-adamantane-1,3-dicarboxylate
• Synonyms: DMADC; Dimethyl 1,3-adamantanedicarboxylate; 1,3-金刚烷二羧酸二甲酯

Database IDs

• CAS Number: 1459-95-6
• MDL Number: MFCD00167791
• PubChem SID: 162239268; 24860865
• PubChem CID: 365223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.163304
• LogD (pH = 7.4): 2.163304
• Log P: 2.163304
• Molar Refractivity: 64.1188 cm^3
• Polarizability: 25.90191 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-61 °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: 98%
• Empirical Formula (Hill Notation): C14H20O4

DETAILS

Sigma Aldrich - 340839

Packaging
1, 5 g in glass bottle