3-Hexanol, 3-methyl-
Basic information
- CAS
597-96-6- Standard SMILES
CCCC(C)(O)CC- InChIKey
KYWJZCSJMOILIZ-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- 3-Hexanol, 3-methyl-
- IUPAC
- 3-methylhexan-3-ol
- English name
- 3-Methyl-3-hexanol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
3-METHYL-3-HEXANOL3-Methylhexan-3-ol3-Hexanol, 3-methyl-EINECS 209-910-4NSC 27229BRN 1719032DTXSID908706584-01-00-01749 (Beilstein Handbook Reference)RefChem:94026DTXCID90818358209-910-4KYWJZCSJMOILIZ-UHFFFAOYSA-N
Show more names
3-methyl-3-hexano3-HEXANOL,3-METHYL-3-Methyl-3-hexanol,99%(±)-3-methyl-hexan-3-olETHYLMETHYLPROPYLCARBINOLEthyl methyl n-propyl carbinol
597-96-62-Ethyl-2-pentanol3-Methyl-hexanol-(3)MFCD00021839NSC-272293-Methyl-hexanol-(3) [German]NSC272296YG8Q4JZ7B
Database identifiers
- CAS
597-96-6- PubChem CID
- 11708
- DTXSID
DTXSID90870658- UNII
- 6YG8Q4JZ7B
- EC Number
- 209-910-4
- Nikkaji
- J49.424K
Properties
Computed structural properties
- XLogP
- 1.9
- 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
- 61.4
Physicochemical properties
- Melting point
- -30.45 °C · -30.45°C (estimate)
- Boiling point
- 143 °C · 143°C
- Density
- 0 · 0,823 g/cm3
- refractive index
- 1.425 · 1.4250
- Flash point
- 45 °C · 45°C
- pka
- 15.38 · 15.38±0.29(Predicted)
- Water Solubility
- 11.76 g/L · 11.76g/L(25 ºC)
- BRN
- 1719032 · 1719032
- Henry's Law Constant
- 9.1 · 9.1×10-2 mol/(m3Pa) at 25℃, Wang et al. (2017)
- LogP
- 2.1 · 2.100 (est)
- CAS DataBase Reference
- 597 · 597-96-6
- EPA Substance Registry System
- 3 · 3-Hexanol, 3-methyl- (597-96-6)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Hazard statements
- 226 · H226-H302
- Precautionary statements
- 210 · P210-P240-P241-P280a-P303+P361+P353-P501a
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Peroxide Forming Chemical
3-Methyl-3-Hexanol
B*: Compounds that form peroxides on concentration (distillation/evaporation)
1 samples had >20 ppm peroxide; age >1 yrs
Management of time-sensitive chemicals (JCHAS)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- MP0950000
- ridadr
- 1987
- risk_code
- 10-22
- Symbol(GHS)
- GHS02,GHS07
- safety_code
- 23-36/37
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226-H302
- Precautionary statements
- P210-P240-P241-P280a-P303+P361+P353-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Hexanol, 3-methyl-: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
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Compound notes
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