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S-sec-butyl thioisovalerate
S-sec-butyl thioisovalerate is a sulfur-containing ester with green, spicy galbanum odor, used in flavor and fragrance applications.
General Material Description
S-sec-butyl thioisovalerate is an organic sulfur-containing ester classified under chemical group thioisovalerates. It has the molecular formula C9H18OS and a molecular weight of approximately 174.3 g/mol. This compound is recognized for its distinctive green, spicy galbanum-like odor, making it valuable in the fragrance and flavor industries. Known by several synonyms including S-(1-methylpropyl) 3-methylbutanethioate, galbanum valerate, and tert-butyl 3-methyl butane thioate, it appears as a clear liquid. Its profile and physicochemical data are catalogued in authoritative chemical databases such as PubChem. S-sec-butyl thioisovalerate is primarily synthesized for use in flavor and cosmetic formulations rather than being extracted naturally.
Occurrence, Applicability & Potential Uses
S-sec-butyl thioisovalerate does not significantly occur in nature but is manufactured for use in flavor and fragrance applications. Its green, herbal, and spicy odor qualities make it suitable for imparting galbanum-like notes in perfumery and flavor design. Within cosmetics, it contributes as a perfuming agent to complex fragrance blends. The compound’s applicability extends to flavor formulations where a green or herbal character is desired. It is evaluated and regulated under standards such as FEMA (US), ensuring safe usage levels in consumer products. Its use in formulations is typically controlled to concentrations below recommended thresholds to maintain sensory integrity and safety.
Physico-Chemical Properties Summary
Chemically, S-sec-butyl thioisovalerate is characterized by moderate volatility, with a vapor pressure of approximately 0.133 mmHg at 25°C and a vapor density around six times that of air, influencing its diffusion behavior in formulations. It has a relatively high logP value estimated near 3.6, indicating lipophilicity that favors solubility in alcohols and limited solubility in water (approximately 153.7 mg/L at 25°C). The compound’s specific gravity ranges from 0.898 to 0.906 at 25°C, and its refractive index is measured between 1.452 and 1.459 at 20°C. Its flash point at 149°F (about 65°C) informs handling and storage precautions. These properties affect formulation choices, including solvent selection and stability considerations in both fragrance and flavor systems.
FAQ
What is S-sec-butyl thioisovalerate and what are its main characteristics?
S-sec-butyl thioisovalerate is a sulfur-containing ester known primarily for its distinctive green, herbal, and spicy odor often described as galbanum-like. It has the molecular formula C9H18OS and is used mainly in the flavor and fragrance industry. The compound appears as a clear liquid and is recognized for its application in cosmetic perfuming and flavoring agents. It goes by several synonyms such as S-(1-methylpropyl) 3-methylbutanethioate and galbanum valerate.
How and where is S-sec-butyl thioisovalerate typically used?
S-sec-butyl thioisovalerate is predominantly used as a fragrance ingredient in cosmetic products and as a flavoring agent to impart green, herbal, or spicy notes. It is synthetically manufactured rather than extracted from natural sources. Its lipophilic nature makes it compatible with alcohol-based solutions and various formulation bases. Usage levels are controlled to ensure the desired sensory effect without compromising safety or product stability.
What regulations and safety considerations apply to S-sec-butyl thioisovalerate?
S-sec-butyl thioisovalerate is regulated under frameworks such as FEMA (US) and IFRA (Global), which specify maximum usage concentrations to maintain consumer safety. It is classified as an irritant under European regulation with precautions for handling to avoid eye, skin, and respiratory irritation. Usage in fragrances is limited to 0.2 % in concentrates according to IFRA standards. Regulatory assessments, including those by EFSA and RIFM, support its safe use within prescribed limits.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
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 |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2915.60.0000 |
| ChemSpider: | View |
General Material Information
| Preferred name | S-sec-butyl thioisovalerate |
| Trivial Name | S-(1-Methylpropyl) 3-methylbutanethioate |
| Short Description | butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester |
| Formula | C9 H18 O S |
| CAS Number | 2432-91-9 |
| Deleted CAS Number | 73003-63-1 |
| Flavis Number | 12.106 |
| ECHA Number | 219-416-0 |
| FDA UNII | Search |
| Nikkaji Number | J125.784F |
| xLogP3-AA | 3.20 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| BOC Sciences | Carbosynth |
| LBB Specialties | Endeavour Specialty Chemicals |
| Penta International | R C Treatt & Co Ltd |
| Robinson Brothers | Penta International Corporation |
| Taytonn ASCC |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 174.30665588379 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.472 to 7.539 |
| Refractive Index | 1.452 to 1.459 @ 20 °C |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.133 mmHg @ 25 °C |
| Vapor Density | 6 |
| Flash Point TCC Value | 65 °C TCC |
| logP (o/w) | 3.604 est |
| Solubility | |
| alcohol | Yes |
| water, 153.7 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Green | |
| spicy, galbanum, green, herbal | |
| General comment | At 0.10 % in dipropylene glycol. spicy galbanum green herbal |
Potential Uses
| Applications | |
| Odor purposes | Galbanum |
| Flavoring purposes | Green , Herbal , Spice |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| 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: | |||
| cosmetic, flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for S-sec-butyl thioisovalerate usage levels up to: | |||
| 0.2000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.80 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 240 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 3.00000 | 10.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.20000 | 1.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 1.00000 | 5.00000 | |
| Processed fruit (04.1): | 0.30000 | 1.50000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 0.40000 | 10.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.20000 | 1.00000 | |
| Bakery wares (07.0): | 0.40000 | 10.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.10000 | 0.40000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.10000 | 0.40000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.20000 | 1.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 0.40000 | 2.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.20000 | 5.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.40000 | 10.00000 | |
| Ready-to-eat savouries (15.0): | 1.00000 | 5.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.20000 | 1.00000 | |
Safety references
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20 View page or View pdf |
| Flavouring Group Evaluation 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008) View page or View pdf |
| Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf |
| Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):2432-91-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :102815 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| S-butan-2-yl 3-methylbutanethioate |
| Chemidplus:0002432919 |