Articles:
(S)-3,7-dimethyl-6-octenal
Notes:
Reported from oils of Backhousia citriodora and Mauritius papeda (Citrus hystrix)
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TCI AMERICA Moving Your Chemistry Forward We continuously strive to advance our technology. With East & West Coast distribution centers, count on TCI to deliver products quickly and reliably. Over 30,000 Reagents available today in benchtop to bulk quantities. We also offer custom synthesis solutions. Sign up for a TCI account today for fast and free shipping! Tokyo Chemical Industry Co., Ltd. (TCI) is a leading worldwide manufacturer of specialty organic chemicals founded in 1946. TCI provides organic laboratory chemicals as well as pharmaceutical, cosmetic and functional materials. More than 70 years of synthesis experience and multi-purpose plants enable TCI to offer more than 30,000 products as well as custom synthesis. US Email: Sales Email: Technical Support Voice: 1-800-423-8616 Fax: 1- 888-520-1075 Facebook Twitter Instagram Linkedin Product(s): C1454 (-)-Citronellal >96.0%(GC)
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| CAS Number: | 5949-05-3 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 227-707-9 | |
| Nikkaji Web: | J66.806K | |
| Beilstein Number: | 1720790 | |
| MDL: | MFCD00075588 | |
| XlogP3-AA: | 3.00 (est) | |
| Molecular Weight: | 154.25266000 | |
| Formula: | C10 H18 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 96.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.85100 to 0.85600 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 7.089 to 7.131 |
| Refractive Index: | 1.44500 to 1.44800 @ 20.00 °C. |
| Optical Rotation: | -18.0 to -13.0 |
| Boiling Point: | 208.00 to 209.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.215000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 168.00 °F. TCC ( 75.56 °C. ) |
| logP (o/w): | 3.482 (est) |
| Soluble in: | |
| alcohol | |
| water, 38.94 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: citrus | |
| Odor Strength: | high , recommend smelling in a 10.00 % solution or less |
| clean herbal citrus | |
| Odor Description: at 10.00 % in dipropylene glycol. | clean herbal citrus |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| (S)-(-)-3,7-Dimethyl-6-octenal 95% |
| ExtraSynthese |
| For experimental / research use only. |
| (-)-Citronellal (GC) ≥95% (sum of enantiomers) |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| (S)-(-)-Citronellal |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| (S)-(-)-Citronellal 96% |
| TCI AMERICA |
| For experimental / research use only. |
| (-)-Citronellal >96.0%(GC) |
Safety Information:
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
|
R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| 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 | |
| Pictogram | |
| 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: | flavor and fragrance agents | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| IFRA Critical Effect: | Dermal sensitization and systemic toxicity | ||
| IFRA: | View Standard | ||
| View IFRA Standards Library for complete information. | |||
| Please review Amendment 49 IFRA documentation for complete information. | |||
| IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%): | |||
| Category 1: Products applied to the lips | |||
| 0.41 % | |||
| Category 2: Products applied to the axillae | |||
| 0.16 % | |||
| Category 3: Products applied to the face/body using fingertips | |||
| 0.026 % | |||
| Category 4: Products related to fine fragrance | |||
| 0.49 % | |||
| Category 5: Products applied to the face and body using the hands (palms), primarily leave-on | |||
| Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on | |||
| 0.33 % | |||
| Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on | |||
| 0.051 % | |||
| Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on | |||
| 0.10 % | |||
| Category 5D: Baby Creams, baby Oils and baby talc | |||
| 0.017 % | |||
| Category 6: Products with oral and lip exposure | |||
| 0.82 % | |||
| Category 7: Products applied to the hair with some hand contact | |||
| Category 7A: Rinse-off products applied to the hair with some hand contact | |||
| 0.077 % | |||
| Category 7B: Leave-on products applied to the hair with some hand contact | |||
| 0.077 % | |||
| Category 8: Products with significant anogenital exposure | |||
| 0.017 % | |||
| Category 9: Products with body and hand exposure, primarily rinse off | |||
| 1.40 % | |||
| Category 10: Household care products with mostly hand contact | |||
| Category 10A: Household care excluding aerosol products (excluding aerosol/spray products) | |||
| 1.40 % | |||
| Category 10B: Household aerosol/spray products | |||
| 2.30 % | |||
| Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate | |||
| Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure | |||
| 0.017 % | |||
| Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure | |||
| 0.017 % | |||
| Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin | |||
| No Restriction | |||
| Notes: | |||
| IFRA FLAVOR REQUIREMENTS: | |||
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards. | |||
Safety References:
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 5949-05-3 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 443157 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| (3S)-3,7-dimethyloct-6-enal | |
| Chemidplus: | 0005949053 |
References:
| Leffingwell: | Chirality or Article |
| (3S)-3,7-dimethyloct-6-enal | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 5949-05-3 |
| Pubchem (cid): | 443157 |
| Pubchem (sid): | 135067145 |
| Pherobase: | View |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| CHEBI: | View |
| CHEMBL: | View |
| KEGG (GenomeNet): | C11384 |
| HMDB (The Human Metabolome Database): | HMDB35842 |
| FooDB: | FDB014618 |
| Export Tariff Code: | 2912.19.2000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
Potential Uses:
| citronella | FR | |
| citrus | FR | |
| eucalyptus oil replacer | FR | |
| herbal | FR |
Occurrence (nature, food, other): note
| backhousia citriodora Search Trop Picture |
Synonyms:
| (3S)-(-)- | citronellal |
| (S)-3,7- | dimethyl oct-6-enal |
| (3S)-3,7- | dimethyl-6-octenal |
| (S)-3,7- | dimethyl-6-octenal |
| (3S)-3,7- | dimethyloct-6-enal |
| (S)-3,7- | dimethyloct-6-enal |
| 6- | octenal, 3,7-dimethyl-, (3S)- |
| 6- | octenal, 3,7-dimethyl-, (S)- |