Basic information
- CAS
597-49-9- Standard SMILES
CCC(O)(CC)CC- InChIKey
XKIRHOWVQWCYBT-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- 3-Ethyl-3-pentanol
- IUPAC
- 3-ethylpentan-3-ol
- English name
- 3-Ethyl-3-pentanol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
3-ETHYL-3-PENTANOL3-Ethylpentan-3-ol597-49-9Triethylcarbinol3-Pentanol, 3-ethyl-Triethylmethanoltert-HeptanolTriethylmethyl Alcoholtert-HEPTYL ALCOHOL3-Aethyl-pentanol-(3)3-Ethyl-3-hydroxypentaneMFCD00004484
Show more names
3-ethyl-3-pentano3-ETHYL-2-PENTANOL3-Ethylpentane-3-ol
1,1-Diethyl-1-propanolEthyl-3 pentanol-33-ethyl-pentan-3-olNSC-255008P2O4Y3RTC3-Aethyl-pentanol-(3) [German]EINECS 209-902-0NSC 25500
Database identifiers
- CAS
597-49-9- PubChem CID
- 11702
- DTXSID
DTXSID9060497- UNII
- 8P2O4Y3RTC
- EC Number
- 209-902-0
- Nikkaji
- J69.489D
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 47.1
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure2.15 [mmHg]
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -12.5 °C · -12.5 °C
- Boiling point
- 141 °C/743 · 141 °C/743 mmHg (lit.)
- Density
- 0.824 g/mL · 0.824 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.430(lit.)
- Flash point
- 104 °F · 104 °F
- storage temp.
- Flammables area
- pka
- 15.38 · 15.38±0.29(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Pentanol, 3-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes ataxia, irritability, and dyspnea in acute intraperitoneal studies of rats; Causes degenerative changes to brain and other changes of the liver and kidney in 26-week intermittent oral studies of rabbits; [RTECS] May cause irritation; [Alfa Aesar MSDS] See 2-Heptanol.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pentanol, 3-ethyl-: ACTIVE
Applications
Uses3-Ethyl-3-pentanol was used to study the effect of alkanols on the micropolarity and microviscosity of the head group region, in the reverse micelles of AOT-heptane-water by fluorescence probing.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers53 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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