(3E,7E)-4,8,12-Trimethyl-3,7,11-tridecatrienoic Acid - CAS 462-66-8
Catalog: |
BB057097 |
Product Name: |
(3E,7E)-4,8,12-Trimethyl-3,7,11-tridecatrienoic Acid |
CAS: |
462-66-8 |
Synonyms: |
Farnesylcarboxylic Acid; Homofarnesenic Acid; Homofarnesylic Acid; (E,E)-Homofarnesic Acid; (3E,7E)-4,8,12-Trimethyl-3,7,11-tridecanetrienolic Acid |
IUPAC Name: | (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoic acid |
Description: | (3E,7E)-4,8,12-Trimethyl-3,7,11-tridecatrienoic Acid is a compound involved in a study on ligand-controlled regiodivergent Ni-catalyzed reductive carboxylation of allyl esters with CO2. |
Molecular Weight: | 250.38 |
Molecular Formula: | C16H26O2 |
Canonical SMILES: | CC(=CCCC(=CCCC(=CCC(=O)O)C)C)C |
InChI: | InChI=1S/C16H26O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,17,18)/b14-9+,15-11+ |
InChI Key: | FCINNSNPGOGNMQ-YFVJMOTDSA-N |
Solubility: | Chlorofrom (Slightly), Methanol (Slightly) |
Appearance: | Colourless Oil |
Storage: | 4°C, Inert atmosphere, Light sensitive |
References: | Moragas, T., et al. J. Am. Chem. Soc., 136, 17702-17705 (2014). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2019158611-A1 | Method for the isomerization of a 3-(z)-unsaturated carboxylic acid to the 3-(e)-isomer | 20180213 |
CN-111741943-A | Process for isomerizing 3- (Z) -unsaturated carboxylic acids to 3- (E) -isomers | 20180213 |
EP-3752478-A1 | Method for the isomerization of a 3-(z)-unsaturated carboxylic acid to the 3-(e)-isomer | 20180213 |
US-2021009495-A1 | Method for the isomerization of a 3-(z)-unsaturated carboxylic acid to the 3-(e)-isomer | 20180213 |
JP-2021514351-A | Method of isomerizing 3- (Z) -unsaturated carboxylic acid to 3- (E) -isomer | 20180213 |
BR-112019016605-A2 | PROCESS FOR PREPARING A COMPOSITION AND (-) - AMBROX. | 20170224 |
EP-3585764-A2 | Process for the preparation of unsaturated carboxylic acids by carbonylation of allyl alcohols and their acylation products | 20170224 |
JP-2020508062-A | Process for the production of (3E, 7E) -homofarnesic acid or (3E, 7E) -homofarnesenoic acid ester | 20170224 |
JP-2020508330-A | Process for the preparation of unsaturated carboxylic acids by carbonylation of allyl alcohol and their acylation products | 20170224 |
US-2020055834-A1 | Process for the preparation of unsaturated carboxylic acids by carbonylation of allyl alcohols and their acylation products | 20170224 |
Complexity: | 342 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 2 |
Exact Mass: | 250.193280068 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 250.193280068 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.1 |
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