Cas no 14398-42-6 (2,4-Pentadienoic acid,3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E)-)
14398-42-6 structure
Product Name:2,4-Pentadienoic acid,3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E)-
CAS No:14398-42-6
MF:C15H22O2
MW:234.333984851837
CID:158765
PubChem ID:5355027
Update Time:2025-04-19
2,4-Pentadienoic acid,3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E)- Chemical and Physical Properties
Names and Identifiers
-
- 2,4-Pentadienoic acid,3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E)-
- (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-enyl)penta-2,4-dienoic acid
- (E,E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienoic acid
- 14398-42-6
- NSC-23978
- SCHEMBL11790962
- trans-beta-Ionylidene acetic acid
- (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid
- SCHEMBL8776466
- 2,4-Pentadienoic acid, 3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E,E)-
- (2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohex-1-enyl) penta-2,4-dienoic acid
- RO 4-6230
- NSC23978
- 4941-93-9
- all-trans-5-(2,6,6-Trimethylcyclohexen-1-yl)-3-methylpenta-2,4-diene-1 acid
- trans,trans-beta-Ionylideneacetic acid
- BASF 36592
- C15 acid
-
- Inchi： 1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)/b8-7+,11-10+
- InChI Key： QPYAIIGNPFMEIE-ZDVGBALWSA-N
- SMILES： OC(/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)=O
Computed Properties
- Exact Mass: 234.162
- Monoisotopic Mass: 234.162
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 395
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.4
- Topological Polar Surface Area: 37.3A^2
Experimental Properties
- Density: 1.029
- Boiling Point: 376.3°Cat760mmHg
- Flash Point: 275.8°C
- Refractive Index: 1.549
- PSA: 37.30000
- LogP: 4.10010
2,4-Pentadienoic acid,3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E)- Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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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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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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