Cas no 105578-30-1 (Benzoic acid, 3-(hydroxymethyl)-5-methyl-, methyl ester)
105578-30-1 structure
Product Name:Benzoic acid, 3-(hydroxymethyl)-5-methyl-, methyl ester
CAS No:105578-30-1
MF:C10H12O3
MW:180.200483322144
CID:1156341
PubChem ID:21086184
Update Time:2025-04-20
Benzoic acid, 3-(hydroxymethyl)-5-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-(hydroxymethyl)-5-methyl-, methyl ester
- methyl 3-(hydroxymethyl)-5-methylbenzoate
- SCHEMBL2161045
- MCZNYOXYIJCDQV-UHFFFAOYSA-N
- methyl 3-(hydroxymethyl)-5-methyl-benzoate
- 105578-30-1
- DA-32823
- 3-hydroxymethyl-5-methylbenzoic acid methyl ester
-
- Inchi： 1S/C10H12O3/c1-7-3-8(6-11)5-9(4-7)10(12)13-2/h3-5,11H,6H2,1-2H3
- InChI Key： MCZNYOXYIJCDQV-UHFFFAOYSA-N
- SMILES： OCC1C=C(C(=O)OC)C=C(C)C=1
Computed Properties
- Exact Mass: 180.07866
- Monoisotopic Mass: 180.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 179
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.3
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 46.53
Benzoic acid, 3-(hydroxymethyl)-5-methyl-, methyl ester Related Literature
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
105578-30-1 (Benzoic acid, 3-(hydroxymethyl)-5-methyl-, methyl ester) Related Products
- 120-51-4(Benzyl benzoate)
- 1679-64-7(Mono-Methyl terephthalate)
- 89-71-4(Methyl o-toluate)
- 99-75-2(Methyl p-Toluate)
- 1459-93-4(Dimethyl isophthalate)
- 2282-84-0(Methyl 2,4,6-trimethylbenzoate)
- 1877-71-0(Monomethyl Isophthalate)
- 94-08-6(Ethyl p-toluate)
- 99-36-5(Methyl 3-methylbenzoate)
- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
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