3,5-Dimethyl-3-hexanol
Basic information
- CAS
4209-91-0- Standard SMILES
CCC(C)(O)CC(C)C- InChIKey
INMGJWCKWKKMPN-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Names & identifiers
- Preferred name
- 3,5-Dimethyl-3-hexanol
- IUPAC
- 3,5-dimethylhexan-3-ol
- English name
- 3,5-Dimethyl-3-hexanol
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
3,5-Dimethyl-3-hexanol4209-91-03-Hexanol, 3,5-dimethyl-EINECS 224-136-7NSC 95422AI3-24973DTXSID10871288RefChem:91586DTXCID90818959INMGJWCKWKKMPN-UHFFFAOYSA-N3,5-Dimethylhexan-3-olMFCD00021823
Show more names
3,5-dimethyl-3-hexano3,5-Dimethyl-3-hexanol>3,5-Dimethyl-3-hexanol,98%(±)-3,5-dimethyl-hexan-3-ol3-Hydroxy-3,5-diMethylhexaneISOBUTYL ETHYL METHYL CARBINOL
NSC95422SCHEMBL543718SCHEMBL2532395SCHEMBL4398275NSC-95422AKOS009157077SY0489503-Hexanol, 3,5-dimethyl-, (.+/-.)-
Database identifiers
- CAS
4209-91-0- PubChem CID
- 98266
- DTXSID
DTXSID10871288- EC Number
- 224-136-7
- Nikkaji
- J100.385B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 78.6
Physicochemical properties
- Melting point
- -61.15 °C · -61.15°C (estimate)
- Boiling point
- 63 °C · 63 °C / 21.8mmHg
- Density
- 0 · 0,83 g/cm3
- refractive index
- 1.425 · 1.4250-1.4270
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- pka
- 15.38 · 15.38±0.29(Predicted)
- color
- Colorless to Almost colorless
- Henry's Law Constant
- 8.9 · 8.9×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- CAS DataBase Reference
- 4209 · 4209-91-0(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · 3,5-Dimethyl-3-hexanol (4209-91-0)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501-P261-P280a-P304+P340-P305+P351+P338-P405-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
Danger
H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (11.4%)
Safety data
- tsca
- TSCA listed
- 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
- III
- Hazard statements
- H226-H315-H319-H335
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Hexanol, 3,5-dimethyl-: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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