7-methyl thioheptyl isothiocyanate
information only not used for fragrances or flavors
| 2D: |
 |
| 3D: |
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| CAS Number: |
129244-98-0
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| FDA UNII: |
Search |
| Category: |
information only not used for fragrances or flavors |
| IUPAC Name: |
7-methyl thioheptyl isothiocyanate |
| InChI : |
InChI=1/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3 |
| Std.InChI: |
InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3 |
| InChIKey : |
OGYHCBGORZWBPH-UHFFFAOYAM |
| Std.InChIKey: |
OGYHCBGORZWBPH-UHFFFAOYSA-N |
| SMILES : |
CS(=O)CCCCCCCN=C=S |
| Molar Refractivity : |
62.99 ± 0.5 cm3 (est) |
| Parachor : |
508.5 ± 8.0 cm3 (est) |
| Index of Refraction : |
1.545 ± 0.05 (est) |
| Surface Tension : |
42.5 ± 7.0 dyne/cm (est) |
| Density : |
1.10 ± 0.1 g/cm3 (est) |
| Polarizability : |
24.97 ± 0.5 10-24cm3 (est) |
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 396.00 to 397.00 °C. @ 760.00 mm Hg (est) |
| Flash Point: | 380.00 °F. TCC ( 193.50 °C. ) (est) |
| logP (o/w): | 1.562 (est) |
| Soluble in: |
| | water, 466.1 mg/L @ 25 °C (est) |
Safety Information:
| |
| Hazards identification |
| |
| Classification of the substance or mixture |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) |
| None found. |
| GHS Label elements, including precautionary statements |
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| Pictogram | |
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| Hazard statement(s) |
| None found. |
| Precautionary statement(s) |
| None found. |
| Oral/Parenteral Toxicity: |
| Not determined |
| Dermal Toxicity: |
| Not determined |
| Inhalation Toxicity: |
| Not determined |
Safety in Use Information:
| Category: |
| information only not used for fragrances or flavors |
| Recommendation for 7-methyl thioheptyl isothiocyanate usage levels up to: |
| | not for fragrance use. |
| |
| Recommendation for 7-methyl thioheptyl isothiocyanate flavor usage levels up to: |
| | not for flavor use. |
Potential Blenders and core components :
Occurrence (nature, food, other):
Synonyms:
| | heptane, 1-isothiocyanato-7-(methylsulfinyl)- |
| 7-( | methyl sulfinyl) heptyl isothiocyanate |
| 7-( | methyl thio) heptyl isothiocyanate |
| 7-( | methylsulfinyl)heptyl isothiocyanate |
| 7- | methylsulfinylheptyl isothiocyanate |
| 7-( | methylthio)heptyl isothiocyanate |
| 1-iso | thiocyanato-7-(methylsulfinyl)-heptane |
| 1-iso | thiocyanato-7-(methylsulfinyl)heptane |
