Cas no 71648-18-5 (Octanoic acid,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester)
71648-18-5 structure
Product Name:Octanoic acid,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester
Octanoic acid,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester Chemical and Physical Properties
Names and Identifiers
-
- Octanoic acid,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester
- (Z)-3,7-dimethylocta-2,6-dienyl octanoate
- [(2Z)-3,7-dimethylocta-2,6-dienyl] octanoate
- (2Z)-3,7-dimethylocta-2,6-dien-1-yl octanoate
- (Z)-3,7-Dimethyl-2,6-octadienyl octanoate
- WE(8:2(2Z,6E)(3Me,7Me)/8:0)
- (2Z)-3,7-Dimethyl-2,6-octadien-1-yl octanoate
- DTXSID801255092
- EINECS 275-746-5
- NS00091377
- 71648-18-5
- Neryl octanoate
- CHEBI:196495
- LMFA07010628
-
- Inchi： 1S/C18O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3
- InChI Key： YUPXUCXKGLOEBK-UHFFFAOYSA-N
- SMILES： [C][C][C][C][C][C][C]C(O[C]/[C]=C(\[C][C]/[C]=C(\[C])/[C])/[C])=O |^1:0,10,14,16,17,18,^4:1,2,3,4,5,6,9,12,13|
Computed Properties
- Exact Mass: 280.24036
- Monoisotopic Mass: 280.240230259g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 20
- Rotatable Bond Count: 12
- Complexity: 309
- 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: 6.5
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Octanoic acid,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester Related Literature
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Xin Li,Liangliang Zhu,Sai Duan,Yanli Zhao,Hans ?gren Phys. Chem. Chem. Phys., 2014,16, 23854-23860
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
71648-18-5 (Octanoic acid,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester) Related Products
- 106-29-6(Geranyl Butyrate)
- 56922-74-8(Pentanoic acid,(2E)-2-hexen-1-yl ester)
- 999-40-6(Neryl butyrate)
- 10402-47-8(Pentanoic acid,(2E)-3,7-dimethyl-2,6-octadien-1-yl ester)
- 51-77-4(Gefarnate)
- 10032-02-7(Hexanoic acid,(2E)-3,7-dimethyl-2,6-octadien-1-yl ester)
- 53398-86-0(Hexanoic acid,(2E)-2-hexen-1-yl ester)
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- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
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