7-methoxy-2,2-dimethyl-2H-chromene

• ChemBase ID: 104312
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: COc1cc2c(cc1)C=CC(C)(C)O2
• Canonical SMILES: COc1ccc2c(c1)OC(C=C2)(C)C
• InChI: InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
• InChIKey: CPTJXGLQLVPIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,2-dimethyl-2H-chromene
• IUPAC Traditional name: precocene I
• Synonyms: 7-Methoxy-2,2-dimethyl-3-chromene; Precocene I; Precocene 1; 7-METHOXY-2,2-DIMETHYLCHROMENE

Database IDs

• CAS Number: 17598-02-6
• EC Number: 241-566-0
• MDL Number: MFCD00006818
• PubChem SID: 24851717; 162091440
• PubChem CID: 28619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.716198
• LogD (pH = 7.4): 2.716198
• Log P: 2.716198
• Molar Refractivity: 56.9146 cm^3
• Polarizability: 21.835669 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.05 g/ml; 1.052 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.56(lit.)

Safety Information

• Storage Condition: 2-8°C
• RTECS: DJ2529000
• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H14O2

DETAILS

MP Biomedicals - 02155410

(Precocene 1) 1 ml = approx. 1.05 g.

Sigma Aldrich - 195855

Packaging
1 g in glass bottle