Basic information
- CAS
31775-89-0- Standard SMILES
CC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S- InChIKey
VTLHIRNKQSFSJS-UHFFFAOYSA-N- Molecular formula
- C21H36O8S4
- Average molar mass
- 544.8 g/mol
- Monoisotopic mass
- 544.12930211
Names & identifiers
- Preferred name
- Karenz MT
- IUPAC
- [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate
- English name
- Karenz MT PE1
- Molecular formula
- C21H36O8S4
- Molecular weight
- 544.77
Names & synonyms
31775-89-0Karenz MTRefChem:350354pentaerythritol tetrakis(3-mercaptobutyrate)Karenz MT PE1SCHEMBL98537DTXSID701021096NS000019282,2-Bis(((3-mercaptobutanoyl)oxy)methyl)propane-1,3-diyl bis(3-mercaptobutanoate)Butanoic acid, 3-amercapto-a, 1,a1'-a[2,a2-abis[(3-amercapto-a1-aoxobutoxy)amethyl]a-a1,a3-apropanediyl] esterButanoic acid, 3-mercapto-, 1,1'-[2,2-bis[(3-mercapto-1-oxobutoxy)methyl]-1,3-propanediyl] ester3-[(3-sulfanylbutanoyl)oxy]-2,2-bis{[(3-sulfanylbutanoyl)oxy]methyl}propyl 3-sulfanylbutanoate
Show more names
Butanoic acid, 3-mercapto-, 2,2-bis[(3-mercapto-1-oxobutoxy)methyl]-1,3-propanediyl ester
Database identifiers
- CAS
31775-89-0- PubChem CID
- 54576326
- DTXSID
DTXSID701021096- EC Number
- 700-255-4
- Nikkaji
- J2.389.558G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 20
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 536
Physicochemical properties
- Boiling point
- 635.2 · 635.2±55.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- pka
- 9.43 · 9.43±0.10(Predicted)
- Cosmetics Ingredients Functions
- NAIL CONDITIONING
- InChI
- InChI=1S/C21H36O8S4/c1-13(30)5-17(22)26-9-21(10-27-18(23)6-14(2)31,11-28-19(24)7-15(3)32)12-29-20(25)8-16(4)33/h13-16,30-33H,5-12H2,1-4H3
- InChIKey
- VTLHIRNKQSFSJS-UHFFFAOYSA-N
- SMILES
- C(OC(=O)CC(S)C)C(COC(=O)CC(S)C)(COC(=O)CC(S)C)COC(=O)CC(S)C
- LogP
- 3.99 at · 3.99 at 40℃ and pH7
- Surface tension
- 60.1 mN/m · 60.1mN/m at 33mg/L and 22℃
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
- Signal word
- Warning
- Hazard statements
- 317 · H317-H361d-H410
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P391-P501
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 14 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 07-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/1535
Hazard Classes and CategoriesSkin Sens. 1B (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08,GHS09
- Hazard statements
- H317-H361d-H410
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P391-P501
Chemistry & industry
Suppliers8 total
湖北兴琰新材料科技有限公司13129948835 · [email protected]
河南伊诺凯新材料有限公司13290191024 13290191024 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
湖北恒捷化工有限公司15623078521; 15623078521 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
Related reactions
1 records
Compound notes
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