CAS RN: 115-18-4
2-Methyl-3-buten-2-ol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251008 | 100ml / 500ml / 2.5L / 5L / 10L | Confirm by inquiry | Shanghai, Guangdong, Hebei, Shandong | Inquiry |
- Product code: ICTM0178
- Purity/Analytical Methods: >97.0%(GC)
115-18-4 / 2-methylbut-3-en-2-ol
2-METHYL-3-BUTEN-2-OL | 2-Methylbut-3-en-2-ol | 3-Buten-2-ol, 2-methyl-
Basic Information
CAS
115-18-4
Multi CAS
Yes
Molecular Formula
C5H10O
Molecular Weight
86.130000
Exact Mass
86.073165
SMILES
CC(C)(C=C)O
InChI
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
InChIKey
HNVRRHSXBLFLIG-UHFFFAOYSA-N
Synonyms
2-METHYL-3-BUTEN-2-OL
2-Methylbut-3-en-2-ol
3-Buten-2-ol, 2-methyl-
1,1-Dimethylallyl alcohol
3-Hydroxy-3-methylbutene
Physical Properties
Melting Point
-28 °C
Boiling Point
208.4 to 210.2 °F at 760 mmHg (USCG, 1999)
97.00 to 99.00 °C. @ 760.00 mm Hg
97 °C
Density
0.824 (USCG, 1999) - Less dense than water; will float
0.8 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.06
Physical Description
Methyl butenol is a colorless liquid. (USCG, 1999)
Colorless liquid; [CAMEO] Colorless liquid with an odor like alcohol;
Liquid
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
State
Liquid
Storage Conditions
Fireproof. Separated from oxidants. Well closed. Ventilation along the floor. Store in an area without drain or sewer access.
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
26.49
TPSA
20.23
LogP / Solubility
WLOGP
0.94
MLOGP
0.82
XLogP3
0.8
Consensus LogP
0.85
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.12
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H225 (98.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H302 (98.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501
P203, P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P318, P319, P330, P370+P378, P403+P233, P403+P235, P405, and P501
Hazard Class/Division
3
Packing Group
II
