Geranic acid - CAS 459-80-3
Catalog: |
BB026045 |
Product Name: |
Geranic acid |
CAS: |
459-80-3 |
Synonyms: |
(2E)-3,7-dimethylocta-2,6-dienoic acid |
IUPAC Name: | (2E)-3,7-dimethylocta-2,6-dienoic acid |
Description: | Geranic acid (CAS# 459-80-3 ) is a useful research chemical. |
Molecular Weight: | 168.23 |
Molecular Formula: | C10H16O2 |
Canonical SMILES: | CC(=CCCC(=CC(=O)O)C)C |
InChI: | InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ |
InChI Key: | ZHYZQXUYZJNEHD-VQHVLOKHSA-N |
Boiling Point: | 279.87 °C (EPI 4.0) |
Flash Point: | 201.1°C |
Purity: | 95.0 % (sum of isomers) |
Density: | 0.96 g/cm3 |
Solubility: | Insoluble in water; soluble in alcohol. |
Appearance: | Colorless to pale yellow liquid |
Storage: | Store tightly sealed under inert gas in a cool, well-ventilated area. |
MDL: | MFCD00036493 |
LogP: | 2.76370 |
Refractive Index: | 1.479 : 1.489 at 20 deg C |
GHS Hazard Statement: | H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (14.24%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P317, P321, P332+P317, P362+P364, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
28701463 | 20170901 | Inverted stereocontrol of iridoid synthase in snapdragon | The Journal of biological chemistry |
23286867 | 20121101 | Inhibitory effects of geranic acid derivatives on melanin biosynthesis | Journal of cosmetic science |
22536331 | 20120101 | Growth inhibition of human gynecologic and colon cancer cells by Phyllanthus watsonii through apoptosis induction | PloS one |
21296182 | 20110701 | Metabolic engineering of geranic acid in maize to achieve fungal resistance is compromised by novel glycosylation patterns | Metabolic engineering |
21033696 | 20101119 | Synthesis of the spirochroman core of dihypoestoxide and stereochemical proposal for the natural product | Organic letters |
Complexity: | 208 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 168.115029749 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.115029749 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 37.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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