Basic information
- CAS
93762-35-7- Standard SMILES
CCCCCOC(=O)CCSC- InChIKey
VSCXQPTWKZWPQB-UHFFFAOYSA-N- Molecular formula
- C9H18O2S
- Average molar mass
- 190.31 g/mol
- Monoisotopic mass
- 190.10275099
Names & identifiers
- Preferred name
- Pentyl 3-(methylthio)propionate
- IUPAC
- pentyl 3-methylsulfanylpropanoate
- English name
- Isoamyl 3-(methylthio)propionate
- Molecular formula
- C9H18O2S
- Molecular weight
- 190.3
Names & synonyms
Pentyl 3-(methylthio)propionateEINECS 297-748-5Propanoic acid, 3-(methylthio)-, pentyl esterRefChem:860075297-748-5pentyl 3-methylsulfanylpropanoateSCHEMBL3506047DTXSID90918140Pentyl 3-(methylsulfanyl)propanoatePentyl 3-(methylsulfanyl)propanoate #NS00063874ISOAMYL 3-THIOMETHYLPROPIONATE
Show more names
Pentyl 3-(methylthio)propanoateIsoamyl 3-(methylthio)propionateISOPENTYL-3-(METHYLTHIO)PROPIONATE3-methylbutyl 3-(methylthio)propionate3-Methylthiopropanoic acid pentyl esterIsopentyl 3-(methylthio)propionate, 98%,3-(METHYLTHIO)PROPIONIC ACID ISOAMYL ESTER
Database identifiers
- CAS
93762-35-7- PubChem CID
- 548370
- DTXSID
DTXSID90918140- EC Number
- 297-748-5
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- Boiling point
- 222 °C · 222°C
- Density
- 0 · 0,976 g/cm3
- refractive index
- 1.4585 · 1.4585
- Flash point
- 115 °C · 115°C
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. pineapple tropical fruit sulfurous
- Odor Type
- fruity
- BRN
- 7914388 · 7914388
- LogP
- 3.166 · 3.166 (est)
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 317 · H317-H334
- Precautionary statements
- 261 · P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21-65-36
- Safety Statements
- 26 · 26-36/37/39
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
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 3-(methylthio)-, pentyl ester
Propanoic acid, 3-(methylthio)-, pentyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- risk_code
- 20/21-65-36
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard statements
- H317-H334
- Precautionary statements
- P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Suppliers5 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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