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CAS Number: 57009-12-8
methyl 3-acetyl-4-hydroxybenzoate

Structure

methyl 3-acetyl-4-hydroxybenzoate
Name: methyl 3-acetyl-4-hydroxybenzoate
Synonyms:
General Information
Product Number: 57009128

CAS Registry Number 57009-12-8
Name:
Benzoic acid, 3-​acetyl-​4-​hydroxy-​, methyl ester
4-Hydroxy-3-acetylbenzoic acid methyl ester
Methyl 3-acetyl-4-hydroxybenzoate

 

Chemical Formula: C10H10O4
Exact Mass: 194.06
Molecular Weight: 194.18
m/z: 194.06 (100.0%), 195.06 (11.1%), 196.06 (1.3%)

 

InChI:InChI=1S/C10H10O4/c1-6(11)8-5-7(10(13)14-2)3-4-9(8)12/h3-5,12H,1-2H3

InChI Key:FPYAQSSSRQZXMS-UHFFFAOYSA-N

Canonical SMILES:CC(=O)C1=C(C=CC(=C1)C(=O)OC)O

 

Thermal Properties Value Condition Note
Melting Point 101-102 °C   (1)CAS
Melting Point 99-99.5 °C Solv: methanol (67-56-1); water (7732-18-5) (3)IC
Melting Point 98-99 °C Solv: benzene (71-43-2) (5)CAS
Melting Point 98 °C   (6)CAS
Melting Point 97 °C   (2)IC
Melting Point 96-97 °C Solv: methanol (67-56-1); water (7732-18-5) (7)IC

Specification

98%

References
  1. (1) Chakor, Jyotsna N.; Tetrahedron 2011, V67(34), P6300-6307 CAPLUS
  2. (2) Crombie, Leslie; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) 1979, (2), P478-82 CAPLUS
  3. (3) Tsuge, Otohiko; Bulletin of the Chemical Society of Japan 1984, V57(11), P3221-33 CAPLUS
  4. (4) Hirota, Kosaku; Journal of Organic Chemistry 1981, V46(20), P3949-53 CAPLUS
  5. (5) Sengupta, Sisir Kumar; Journal of the Indian Chemical Society 1959, V36, P659-68 CAPLUS
  6. (6) Rohmann, C.; Archiv der Pharmazie und Berichte der Deutschen Pharmazeutischen Gesellschaft 1942, V280, P76-85 CAPLUS
  7. (7) Wurm, Gotthard; Archiv der Pharmazie (Weinheim, Germany) 1977, V310(2), P119-28 CAPLUS
  8. (8) Baker, S. Richard; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) 1979, (3), P677-85 CAPLUS
  9. (9) Doria, Gianfederico; European Journal of Medicinal Chemistry 1978, V13(1), P33-9 CAPLUS
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