3,5,5-Trimethyl-1-hexanol - CAS 3452-97-9
Catalog: |
BB022170 |
Product Name: |
3,5,5-Trimethyl-1-hexanol |
CAS: |
3452-97-9 |
Synonyms: |
3,5,5-trimethylhexan-1-ol |
IUPAC Name: | 3,5,5-trimethylhexan-1-ol |
Description: | 3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food. |
Molecular Weight: | 144.25 |
Molecular Formula: | C9H20O |
Canonical SMILES: | CC(CCO)CC(C)(C)C |
InChI: | InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3 |
InChI Key: | BODRLKRKPXBDBN-UHFFFAOYSA-N |
Boiling Point: | 193-194 °C (lit.) |
Melting Point: | < -30°C |
Flash Point: | 80°C |
Purity: | 95 % |
Density: | 0.824 g/cm3 |
Solubility: | Other solvents(Soluble) : Methanol, Ether, Benzene, Acetone, Chloroform, Petroleum ether |
Appearance: | Colorless viscous liquid |
MDL: | MFCD00036138 |
LogP: | 2.44110 |
Refractive Index: | 1.432 |
Vapor Pressure: | 0.3 [mmHg] |
GHS Hazard Statement: | H315 (63.6%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P273, P280, P302+P352, P305+P351+P338, P314, P321, P332+P313, P337+P313, P362, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
22649188 | 20120901 | Elevated hepatic iron activates NF-E2-related factor 2-regulated pathway in a dietary iron overload mouse model | Toxicological sciences : an official journal of the Society of Toxicology |
22505951 | 20120101 | Human biological monitoring of diisononyl phthalate and diisodecyl phthalate: a review | Journal of environmental and public health |
20659634 | 20100701 | Fragrance material review on 3,5,5-trimethyl-1-hexanol | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
20659642 | 20100701 | Fragrance material review on isononyl alcohol | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
17055785 | 20070301 | Determination of secondary, oxidised di-iso-nonylphthalate (DINP) metabolites in human urine representative for the exposure to commercial DINP plasticizers | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences |
Complexity: | 81.2 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 144.151415257 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 144.151415257 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 20.2 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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