Basic information
- CAS
3054-92-0- Standard SMILES
CC(C)C(C)(O)C(C)C- InChIKey
PLSMHHUFDLYURK-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Names & identifiers
- Preferred name
- 2,3,4-Trimethyl-3-pentanol
- IUPAC
- 2,3,4-trimethylpentan-3-ol
- English name
- 2,3,4-Trimethyl-3-pentanol
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
2,3,4-Trimethyl-3-pentanol3054-92-03-Pentanol, 2,3,4-trimethyl-1,1-DiisopropylethanolDiisopropylmethylcarbinolFEMA No. 3903UNII-E7OYT9FJ8FE7OYT9FJ8F2,3,4-Trimethyl-3-pentanol [FHFI]DTXSID901846211,1DiisopropylethanolRefChem:81333
Show more names
FEMA 39032，3，4-trimethyl-3-pentylolDIISOPROPYLMETHYL CARBINOL2,3,4-Trimethyl-3-pentanol>
2,3,4Trimethyl3pentanol3Pentanol, 2,3,4trimethylDTXCID30107112PLSMHHUFDLYURK-UHFFFAOYSA-N2,3,4-trimethylpentan-3-olMFCD000483192,3,4-Trimethyl-pentan-3-olAKOS009158351
Database identifiers
- CAS
3054-92-0- PubChem CID
- 520484
- DTXSID
DTXSID90184621- UNII
- E7OYT9FJ8F
- EC Number
- 639-118-8
- Nikkaji
- J100.384D
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 76.6
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2,3,4-Trimethyl-3-pentanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.846-0.850
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in heptane; insoluble in water
Soluble (in ethanol)
Boiling Point
78.00 °C. @ 46.00 mm Hg
156-157 °C
Refractive Index1.433-1.438
Physical Description
Light brown or yellow liquid; [Alfa Aesar MSDS]
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
Warning
H226 (96.6%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 119 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (96.6%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 1987
- hs_code
- 2905190098
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- safety_code
- 26-36/37/39
- hazard_class
- 3
- packing_group
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
Uses2,3,4-Trimethyl-3-pentanol is used to prepare cathepsin K inhibitors.
Suppliers41 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
2 records
Compound notes
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