7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one - CAS 28940-11-6
Catalog: |
BB020020 |
Product Name: |
7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one |
CAS: |
28940-11-6 |
Synonyms: |
7-methyl-1,5-benzodioxepin-3-one; 7-methyl-1,5-benzodioxepin-3-one |
IUPAC Name: | 7-methyl-1,5-benzodioxepin-3-one |
Description: | 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one has shown gender-specific reduction in overall olfactory impact of stress-related odor by cross adaptation in human apocrine secretion. |
Molecular Weight: | 178.18 |
Molecular Formula: | C10H10O3 |
Canonical SMILES: | CC1=CC2=C(C=C1)OCC(=O)CO2 |
InChI: | InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3 |
InChI Key: | SWUIQEBPZIHZQS-UHFFFAOYSA-N |
Boiling Point: | 305.2 °C at 760 mmHg |
Flash Point: | 129.3°C |
Density: | 1.196 g/cm3 |
Appearance: | White to off-white powder |
LogP: | 1.33530 |
Refractive Index: | 1.538 |
Vapor Pressure: | 0.000831mmHg at 25°C |
GHS Hazard Statement: | H302 (96.55%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
19883749 | 20100301 | Use of in vitro testing to identify an unexpected skin sensitizing impurity in a commercial product: a case study | Toxicology in vitro : an international journal published in association with BIBRA |
18618392 | 20080601 | Marine fragrance chemistry | Chemistry & biodiversity |
Complexity: | 202 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 178.062994177 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 178.062994177 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 35.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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