Basic information
- CAS
16630-52-7- Standard SMILES
CSC(C)CC=O- InChIKey
NCBDFIPMWRKPDU-UHFFFAOYSA-N- Molecular formula
- C5H10OS
- Average molar mass
- 118.2 g/mol
- Monoisotopic mass
- 118.04523611
Overview
3-(Methylthio)butanal is an aldehyde.
Names & identifiers
- Preferred name
- 3-(Methylthio)butanal
- IUPAC
- 3-methylsulfanylbutanal
- English name
- 3-(Methylthio)butanal
- Molecular formula
- C5H10OS
- Molecular weight
- 118.2
Names & synonyms
3-(Methylthio)butanal3-(Methylthio)butyraldehydeButanal, 3-(methylthio)-3-(Methylsulfanyl)butanalpotato butyraldehydeFEMA No. 3374Butyraldehyde, 3-(methylthio)-beta-(Methylthio)butyraldehydeUNII-1B27G5W046EINECS 240-678-71B27G5W046DTXSID70864696
Show more names
FEMA 3374UNII:1B27G5W046-(Methylthio)butanal3-Methylthioaldehyde3-(methylthio)-butana3-(Methylyhio)Butanal3-(Methylthio)butanai
3-METHYLSULFANYLBUTYRALDEHYDE.BETA.-(METHYLTHIO)BUTYRALDEHYDERefChem:92682DTXCID10813183(+-)-3-(METHYLTHIO)BUTANALNCBDFIPMWRKPDU-UHFFFAOYSA-N16630-52-73-methylsulfanylbutanal
Database identifiers
- CAS
16630-52-7- PubChem CID
- 61845
- DTXSID
DTXSID70864696- ChEBI
CHEBI:173459- UNII
- 1B27G5W046
- EC Number
- 240-678-7
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 54
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.994-1.003
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol
(in ethanol)
Boiling Point
63.00 to 65.00 °C. @ 10.00 mm Hg
190-192 °C
Refractive Index1.473-1.517
Physical Descriptioncolourless to pale yellow liquid with green, musky, buchu odour
Physicochemical properties
- Boiling point
- 62 · 62-64 °C10 mm Hg(lit.)
- Density
- 1.001 g/mL · 1.001 g/mL at 25 °C(lit.)
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 7.7% (115 of 1489) of reports.
Danger
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1489 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanal, 3-(methylthio)-
Butanal, 3-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (87.5%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1989
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS06,GHS08,GHS09
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
- Storage Class
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanal, 3-(methylthio)-: ACTIVE
Applications
Description3-(Methylthio)butanal has the flavor of potato chips. It is prepared by addition of methanethiol to the corresponding unsaturated aldehyde (previously cooled to -20°C), using piperidine or copper acetate as catalyst; by a patented oxo process.
OccurrenceReported found in French fried potato and krill.
Uses3-(Methylthio)butanal, is shown to be used as flavoring and fragrances agent. It is also used as a starting material for the synthesis of Sulfoxaflor (S755005), which is an insecticide .
Preparation methods
PreparationBy addition of methanethiol to the corresponding unsaturated aldehyde (previously cooled to -20°C), using piperidine or copper acetate as catalyst; by a patented oxo process
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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