Basic information
- CAS
7580-85-0- Standard SMILES
CC(C)(C)OCCO- InChIKey
BDLXTDLGTWNUFM-UHFFFAOYSA-N- Molecular formula
- C6H14O2
- Average molar mass
- 118.17 g/mol
- Monoisotopic mass
- 118.09937969
Names & identifiers
- Preferred name
- 2-(Tert-butoxy)ethan-1-ol
- IUPAC
- 2-[(2-methylpropan-2-yl)oxy]ethanol
- English name
- ETHYLENE GLYCOL MONO-TERT-BUTYL ETHER
- Molecular formula
- C6H14O2
- Molecular weight
- 118.17
Names & synonyms
Show more names
Database identifiers
- CAS
7580-85-0- PubChem CID
- 24232
- DTXSID
DTXSID4073384- EC Number
- 456-140-1、616-267-7
- Nikkaji
- J49.824F
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 54
Physicochemical properties
- Boiling point
- 152 °C · 152 °C
- Density
- 0 · 0,9 g/cm3
- refractive index
- 1.416 to · 1.4160 to 1.4190
- Flash point
- 55 °C · 55°C
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Completely miscible in water
- form
- clear liquid
- pka
- 14.44 · 14.44±0.10(Predicted)
- color
- Colorless to Almost colorless
- InChI
- InChI=1S/C6H14O2/c1-6(2,3)8-5-4-7/h7H,4-5H2,1-3H3
- InChIKey
- BDLXTDLGTWNUFM-UHFFFAOYSA-N
- SMILES
- C(O)COC(C)(C)C
- CAS DataBase Reference
- 7580 · 7580-85-0
- EPA Substance Registry System
- 2 · Ethanol, 2-(1,1-dimethylethoxy)- (7580-85-0)
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 226 · H226-H302-H315-H319-H335-H372
- Precautionary statements
- 210 · P210-P241-P362+P364
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3271 · 3271
- RTECS
- 8750000 · KJ8750000
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 2909498090 · 2909498090
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (71.4%): Flammable liquid and vapor [Warning Flammable liquids];H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (42.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H373 (28.6%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and Categories
Flam. Liq. 3 (71.4%);Acute Tox. 4 (28.6%);Skin Irrit. 2 (42.9%);Eye Irrit. 2A (42.9%);STOT SE 3 (42.9%);STOT RE 2 (28.6%)
Flam. Liq. 3 (100%);Acute Tox. 4 (100%);Skin Irrit. 2 (100%);Eye Dam. 1 (100%);Acute Tox. 3 (100%);STOT SE 3 (100%);STOT RE 1 (100%)
Flammable liquids - Category 3;Specific target organ toxicity - Single exposure - Category 3 (Narcotic effects);Specific target organ toxicity - Repeated exposure - Category 1 (blood system)
Regulatory information
Safety data
- rtecs
- KJ8750000
- ridadr
- 3271
- hs_code
- 2909498090
- risk_code
- 10-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- safety_code
- 26-36/37/39
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226-H302-H315-H319-H335-H372
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P210-P241-P362+P364
Chemistry & industry
Applications
Uses2-(1,1-Dimethylethoxy)ethanol is used in the preparation of potent and selective NPY5 receptor antagonists. Also used in the synthesis of PDE5 inhibitors, used to block the degradative action of phosphodiesterase 5.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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