Cas no 21129-06-6 (1,1-Propanediol,2-phenyl-, 1,1-diacetate)
21129-06-6 structure
Product Name:1,1-Propanediol,2-phenyl-, 1,1-diacetate
CAS No:21129-06-6
MF:C13H16O4
MW:236.263744354248
CID:260749
PubChem ID:239459
Update Time:2025-04-19
1,1-Propanediol,2-phenyl-, 1,1-diacetate Chemical and Physical Properties
Names and Identifiers
-
- 1,1-Propanediol,2-phenyl-, 1,1-diacetate
- (1-acetyloxy-2-phenyl-propyl) acetate
- 2-Phenyl-1.1-diacetoxy-propan
- 2-phenylpropane-1,1-diyl diacetate
- NSC-44550
- 2-Phenyl-propane-1,1-diol diacetate
- 21129-06-6
- ZBGDNICKLCRTBW-UHFFFAOYSA-N
- 1-(Acetyloxy)-2-phenylpropyl acetate #
- NSC44550
-
- Inchi： 1S/C13H16O4/c1-9(12-7-5-4-6-8-12)13(16-10(2)14)17-11(3)15/h4-9,13H,1-3H3
- InChI Key： ZBGDNICKLCRTBW-UHFFFAOYSA-N
- SMILES： O(C(C)=O)C(C(C)C1C=CC=CC=1)OC(C)=O
Computed Properties
- Exact Mass: 236.10488
- Monoisotopic Mass: 236.104859
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 6
- Complexity: 253
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 52.6
- XLogP3: 2.5
Experimental Properties
- Density: 1.109
- Boiling Point: 314.9°Cat760mmHg
- Flash Point: 150.5°C
- Refractive Index: 1.498
- PSA: 52.6
- LogP: 2.24240
1,1-Propanediol,2-phenyl-, 1,1-diacetate Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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3. Estimation of hydrogen sulfide from crude petroleum: a unique invention using a simple chemosensor?Shampa Kundu,Prithidipa Sahoo New J. Chem., 2019,43, 12369-12374
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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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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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