Cas no 1945-91-1 ( )
structure
Product Name:
CAS No:1945-91-1
MF:C7H10O4
MW:158.151902675629
CID:908133
PubChem ID:6371397
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- Diacetic acid 1-propene-1,3-diyl ester
- PROPENE-1,3-DIOL DIACETATE
- 1,3-DIACETOXYPROPENE
- 3-(acetyloxy)-1-propenyl acetate
- diacetoxy propene
- DTXSID901031255
- 1,3-Diacetoxypropene, (E)-
- 1,3-Diacetyloxypropene
- NSC-16185
- 1-Propene-1,3-diol, diacetate, (E)-
- 31447-25-3
- W65PGV067K
- [(E)-3-acetyloxyprop-2-enyl] acetate
- NSC 16185
- SCHEMBL11754537
- 1-Propene-1,3-diol, 1,3-diacetate
- 1-Propene-1,3-diol, diacetate
- 1945-91-1
- UNII-W65PGV067K
-
-
- Inchi： 1S/C7H10O4/c1-6(8)10-4-3-5-11-7(2)9/h3-4H,5H2,1-2H3/b4-3+
- InChI Key： BAKOKAVZDCFZIH-ONEGZZNKSA-N
- SMILES： O(C(C)=O)C/C=C/OC(C)=O
Computed Properties
- Exact Mass: 194.07902
- Monoisotopic Mass: 158.05790880g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 5
- Complexity: 171
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.2
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- Density: 1.1229 (rough estimate)
- Boiling Point: 203.22°C (rough estimate)
- Refractive Index: 1.4610 (estimate)
- PSA: 115.06
- LogP: 0.62630
Related Literature
-
Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
-
Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
-
Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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