1,4-dimethyl cyclohexane-1,4-dicarboxylate

• ChemBase ID: 109021
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: COC(=O)C1CCC(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(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
• InChIKey: LNGAGQAGYITKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl cyclohexane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl cyclohexane-1,4-dicarboxylate
• Synonyms: dimethyl cyclohexane-1,4-dicarboxylate; DIMETHYL 1,4-CYCLOHEXANEDICARBOXYLATE; Dimethyl cyclohexane-1,4-dicarboxylate; Dimethyl cyclohexane-1,4-dicarboxylate, mixture of cis and trans; 1,4-环己烷二羧酸二甲酯; 1,4-环己烷二羧酸二甲酯，顺反异构体混合物

Database IDs

• CAS Number: 94-60-0
• EC Number: 202-347-5
• MDL Number: MFCD00001460
• Beilstein Number: 1876703
• PubChem SID: 24857214; 24852398; 162094484
• 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
• Boiling Point: 131-133 °C/11 mmHg(lit.); 132 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Auto Ignition Point: 730 °F
• Density: 1.105 g/mL at 20 °C(lit.); 1.111 g/mL at 25 °C
• Refractive Index: n20/D 1.458; n20/D 1.458(lit.)
• Vapor Pressure: 1 mmHg ( 85 °C)
• Vapor Density: 6.9 (vs air)
• Hydrophobicity(logP): 1.072

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 0.77 %, 150 °F; 5.6 %, 184 °F
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC); 95%; 95+%; 97%
• Grade: technical
• Linear Formula: C6H10(CO2CH3)2
• Empirical Formula (Hill Notation): C10H16O4

DETAILS

MP Biomedicals - 05209564

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 206431

Packaging
25, 100 g in glass bottle