Basic information
- CAS
51755-85-2- Standard SMILES
CCCC(CCOC(C)=O)SC- InChIKey
VIQXICKUKPVFRK-UHFFFAOYSA-N- Molecular formula
- C9H18O2S
- Average molar mass
- 190.31 g/mol
- Monoisotopic mass
- 190.10275099
Overview
(S)-3-Methylthiohexyl acetate is a carboxylic ester.
Names & identifiers
- Preferred name
- 3-(Methylthio)hexyl acetate
- IUPAC
- 3-methylsulfanylhexyl acetate
- English name
- 3-(Methylthio)hexyl acetate
- Molecular formula
- C9H18O2S
- Molecular weight
- 190.3
Names & synonyms
3-(Methylthio)hexyl acetate51755-85-23-(Methylthio)-1-hexyl acetateFEMA No. 37890GEW9KKA0D1-Hexanol, 3-(methylthio)-, acetate1-Hexanol, 3-(methylthio)-, 1-acetate3-(METHYLTHIO) HEXYL ACETATE [FHFI]RefChem:4956003-(METHYLTHIO) HEXYL ACETATE(+-)-3-(METHYLTHIO)HEXYL ACETATE3-(METHYLTHIO)HEXYL ACETATE, (+-)-
Show more names
FEMA 3789lychee mercaptan acetate(METHYLTHIO)HEXYL ACETATE3-METHYLTHIO-1-HEXYL ACETATE3-(METHYLTHIO)HEX-1-YL ACETATE3-(Methylthio)hexyl acetate USP/EP/BP3-(Methylthio)hexyl acetate >=97%, FG
610-722-33-methylsulfanylhexyl acetate3-(Methylsulfanyl)hexyl acetate(S)-3-Methylthiohexyl acetateUNII-0GEW9KKA0DMFCD002366233-Methylthiohexyl acetate3-methylthiohexylacetat
Database identifiers
- CAS
51755-85-2
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-(Methylthio)hexyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.982-0.990
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water and fat
(in ethanol)
Boiling Point75 °C (5 mm Hg)
Refractive Index1.461-1.469
Physical Descriptioncolourless liquid
Physicochemical properties
- Boiling point
- 216 °C · 216 °C
- Density
- 0.982 · 0.982
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 67.4% (89 of 132) of all reports.
Warning
H315 (32.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 132 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1-Hexanol, 3-(methylthio)-, acetate
1-Hexanol, 3-(methylthio)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Hexanol, 3-(methylthio)-, acetate: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (32.6%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3334
- risk_code
- 38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in yellow passion fruit
Usesflavors and fragrances
Suppliers64 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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