(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

• ChemBase ID: 102344
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: CC1(C)[C@H](CC[C@@]1(C)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m1/s1
• InChIKey: LSPHULWDVZXLIL-LDWIPMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
• IUPAC Traditional name: (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
• Synonyms: D-CAMPHORIC ACID; (+)-Camphoric acid; (1R,3S)-(+)-Camphoric acid; (+)-Camphoric acid; (1R,3S)-1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acid; D-(+)-Camphoric acid; (+)-樟脑酸; (+)-樟脑酸; (1R,3S)-1,2,2-三甲基-1,3-环戊烷二羧酸; (1R,3S)-(+)-樟脑酸

Database IDs

• CAS Number: 124-83-4
• EC Number: 204-715-0
• MDL Number: MFCD00001375
• Beilstein Number: 2050204
• Merck Index: 141733
• PubChem SID: 24892576; 162088737
• PubChem CID: 101807

CALCULATED PROPERTIES

• Acid pKa: 4.06621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4023106
• LogD (pH = 7.4): -3.8919137
• Log P: 1.8114128
• Molar Refractivity: 49.0095 cm^3
• Polarizability: 19.531307 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-186 °C(lit.); 183-188°C; 186-189 °C
• Optical Rotation: [α]20/D +46±2°, c = 1% in ethanol; [α]20/D 46°, c = 1 in ethanol; +46 (c=1 in methanol)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 98%; 98+%; 99%
• Grade: purum
• Quality: natural
• Empirical Formula (Hill Notation): C10H16O4

DETAILS

MP Biomedicals - 05211802

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101239

Crystalline
Purity: 99%

Sigma Aldrich - C409

Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 21340

Other Notes
手性结构单元，可还原生成二醇1,2,3；也可用于由酸酐合成"苯基樟脑酸"4