2,3-Dimethylpentan-3-ol
Basic information
- CAS
595-41-5- Standard SMILES
CCC(C)(O)C(C)C- InChIKey
RFZHJHSNHYIRNE-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- 2,3-Dimethylpentan-3-ol
- IUPAC
- 2,3-dimethylpentan-3-ol
- English name
- 2,3-Dimethyl-3-pentanol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
2,3-DIMETHYL-3-PENTANOL2,3-Dimethylpentan-3-olEINECS 209-866-6DTXSID70870656RefChem:81862DTXCID70818356209-866-6RFZHJHSNHYIRNE-UHFFFAOYSA-N595-41-53-Pentanol, 2,3-dimethyl-2,3-dimethyl-pentan-3-olSCHEMBL22300
Show more names
1,3-DIMETHYL-3-PENTANOL11,3-DI METHYL-3-PENTANOL2,3-Dimethyl-3-pentanol 99%ETHYLISOPROPYLMETHYLCARBINOL
SCHEMBL277630SCHEMBL23228013,4-DIMETHYL-3-PENTANOL2,3-Dimethyl-3-pentanol, 99%AKOS009158516NS000427673-Pentanol, 2,3-dimethyl-, 2,3-DIMETHYL-3-PENTANOL, 2,3-Dimethylpentan-3-ol, 118486_ALDRICH, EINECS 209-866-6, 3,4-DIMETHYL-3-PENTANOL, CID11685, BBV-27279768, 595-41-5
Database identifiers
- CAS
595-41-5- PubChem CID
- 11685
- DTXSID
DTXSID70870656- EC Number
- 209-866-6
- Nikkaji
- J95.489F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 68.8
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP1.67
Physicochemical properties
- Melting point
- -30.45 °C · -30.45°C (estimate)
- Boiling point
- 140 °C · 140 °C (lit.)
- Density
- 0.833 g/mL · 0.833 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.428(lit.)
- Flash point
- 105 °F · 105 °F
- pka
- 15.24 · 15.24±0.29(Predicted)
- Water Solubility
- 16.14 g/L · 16.14g/L(25 ºC)
- Henry's Law Constant
- 9.2 · 9.2×10-1 mol/(m3Pa) at 25℃, Yaffe et al. (2003)
- InChI
- 1S/C7H16O/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3
- InChIKey
- RFZHJHSNHYIRNE-UHFFFAOYSA-N
- SMILES
- CCC(C)(O)C(C)C
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 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1987 3/PG 3
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses2,3-Dimethyl-3-pentanol was used in a study to determine the uptake rates for different compounds of various polarities by polydimethylsiloxane-based permeation passive air sampler.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
4 records
Compound notes
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