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CAS Number: 20678-26-6
6-methoxyisochroman-1-one

Structure

6-methoxyisochroman-1-one
Name: 6-methoxyisochroman-1-one
Synonyms:
General Information
Product Number: 20678266

CAS Registry Number 20678-26-6
Name:
1H-​2-​Benzopyran-​1-​one, 3,​4-​dihydro-​6-​methoxy-
Isocoumarin, 3,4-dihydro-6-methoxy- (7CI,8CI)
6-Methoxy-isochroman-1-one

 

Chemical Formula: C10H10O3
Exact Mass: 178.06
Molecular Weight: 178.18
m/z: 178.06 (100.0%), 179.07 (11.0%), 180.07 (1.2%)

 

InChI:InChI=1S/C10H10O3/c1-12-8-2-3-9-7(6-8)4-5-13-10(9)11/h2-3,6H,4-5H2,1H3

InChI Key:OWYGSJSCGLRDTB-UHFFFAOYSA-N

Canonical SMILES:COC1=CC2=C(C=C1)C(=O)OCC2

 

Thermal Properties Value Condition Note
Melting Point 70 °C Solv: ethyl acetate (141-78-6); ligroine (8032-32-4) (5)CAS
Melting Point 68 °C   (6)CAS
Melting Point 68 °C Solv: ethyl acetate (141-78-6); ligroine (8032-32-4) (5)CAS
Melting Point 66-67 °C   (7)CAS
Melting Point 63-64 °C   (3)IC
Melting Point 60-62 °C   (8)IC
Melting Point 57 °C Solv: ethyl ether (60-29-7) (4)CAS

Specification

98%

References
  1. (3) Isobe, Kimiaki; Chemical & Pharmaceutical Bulletin 1989, V37(12), P3390-2 CAPLUS
  2. (4) Mohr, Patrick; Journal of Medicinal Chemistry 2006, V49(6), P2110-2116 CAPLUS
  3. (5) Mukhopadhyay, Dayananda; Journal of the Indian Chemical Society 1963, V40(6), P4336 CAPLUS
  4. (6) Narasimhan, N. S.; Tetrahedron Letters 1968, (39), P4159-62 CAPLUS
  5. (7) Hernandez-Torres, Gloria; European Journal of Organic Chemistry 2011, V2011(20-21), P3864-3877, S3864/1-S3864/4 CAPLUS
  6. (8) Larock, Richard C.; Journal of the American Chemical Society 1982, V104(7), P1900-7 CAPLUS
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