Cas no 603129-74-4 (Benzenemethanol, alpha-ethynyl-4-(1-methylethyl)-, (alphaS)- (9CI))
603129-74-4 structure
Product Name:Benzenemethanol, alpha-ethynyl-4-(1-methylethyl)-, (alphaS)- (9CI)
CAS No:603129-74-4
MF:C12H14O
MW:174.238963603973
CID:951698
PubChem ID:102602625
Update Time:2025-04-19
Benzenemethanol, alpha-ethynyl-4-(1-methylethyl)-, (alphaS)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzenemethanol, alpha-ethynyl-4-(1-methylethyl)-, (alphaS)- (9CI)
- Benzenemethanol, α-ethynyl-4-(1-methylethyl)-, (alphaS)- (9CI)
- Benzenemethanol,alpha-ethynyl-4-(1-methylethyl)-,(alphas)-(9ci)
- 603129-74-4
-
- Inchi： 1S/C12H14O/c1-4-12(13)11-7-5-10(6-8-11)9(2)3/h1,5-9,12-13H,2-3H3/t12-/m1/s1
- InChI Key： HJXHCIGCUICKJP-GFCCVEGCSA-N
- SMILES： O[C@H](C#C)C1C=CC(=CC=1)C(C)C
Computed Properties
- Exact Mass: 174.10400
- Monoisotopic Mass: 174.104465066g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 190
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.5
- Topological Polar Surface Area: 20.2?2
Experimental Properties
- PSA: 20.23000
- LogP: 2.47660
Benzenemethanol, alpha-ethynyl-4-(1-methylethyl)-, (alphaS)- (9CI) Related Literature
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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