Basic information
- CAS
78-23-9- Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO- InChIKey
TXQVDVNAKHFQPP-UHFFFAOYSA-N- Molecular formula
- C23H46O5
- Average molar mass
- 402.6 g/mol
- Monoisotopic mass
- 402.33452456
Names & identifiers
- Preferred name
- Pentaerythritol monostearate
- IUPAC
- [3-hydroxy-2,2-bis(hydroxymethyl)propyl] octadecanoate
- English name
- PENTAERYTHRITOL MONOSTEARATE
- Molecular formula
- C23H46O5
- Molecular weight
- 402.61
Names & synonyms
PENTAERYTHRITOL MONOSTEARATE78-23-9Gruenau SPentamull 6pentaerythrityl stearateOctadecanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl esterPentaerythritol stearate[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octadecanoateStearic acid, pentaerythritol ester (1:1)UNII-T9BY3B181Z3-Hydroxy-2,2-bis(hydroxymethyl)propyl stearateT9BY3B181Z
Show more names
Pentaerythrityl monostearatePentaerythritol octadecanoateStearic acid, pentaerythritol esterStearicacid,pentaerythritolester(1:1)1,1,1-(TRIHYDROXYMETHYL)PROPANE MONOSTEARATEstearic acid (3-hydroxy-2,2-dimethylol-propyl) ester
Stearic acid, monoester with pentaerythritolEINECS 201-096-9NSC 71130AI3-14764NSC-71130Stearic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl esterSCHEMBL77296ATMER 181
Database identifiers
- CAS
78-23-9
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 22
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 334
Experimental & physicochemical properties
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physicochemical properties
- Melting point
- 79 °C · 79 °C
- Boiling point
- 517.5 · 517.5±45.0 °C(Predicted)
- Density
- 0.995 · 0.995±0.06 g/cm3(Predicted)
- pka
- 13.51 · 13.51±0.10(Predicted)
- form
- solid
- InChI
- InChI=1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h24-26H,2-21H2,1H3
- InChIKey
- TXQVDVNAKHFQPP-UHFFFAOYSA-N
- SMILES
- C(OCC(CO)(CO)CO)(=O)CCCCCCCCCCCCCCCCC
- FDA 21 CFR
- 175.105 · 175.105; 178.2010
- Indirect Additives used in Food Contact Substances
- PENTAERYTHRITOL MONOSTEARATE
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 ClassificationNot Classified
Hazard information
Regulatory Information
Chemical: Octadecanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
Octadecanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationOctadecanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester: ACTIVE
Suppliers21 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
江苏豪隆化工有限公司0513-89083520 13328092525 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
Aladdin Scientific[email protected]
广州济成进出口贸易有限公司13682223272 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
湖北美钡新材料有限公司18271819653 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
广州千行进出口有限公司020-37651955 13682223272 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
Related reactions
1 records
Compound notes
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