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CAS 556-82-1 3-Methyl-2-buten-1-ol molecular structure lightbox
CAS RN: 556-82-1

3-Methyl-2-buten-1-ol

  • Product code: SSC-163532
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25ml
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 556-82-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ＞97% 0 Out of Stock Shenzhen Inquiry

556-82-1 / 3-methylbut-2-en-1-ol

Standard CAS: 556-82-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
556-82-1
Multi CAS
No
Molecular Formula
C5H10O
Molecular Weight
86.130000
Exact Mass
86.073165
InChI
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChIKey
ASUAYTHWZCLXAN-UHFFFAOYSA-N

Physical Properties

Melting Point
-59.3 °C
Boiling Point
138.00 to 174.00 °C. @ 760.00 mm Hg 140 °C
Density
0.85 g/cm³ Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.1 0.844-0.852
Physical Description
Colorless liquid with an alcoholic odor; [OECD SIDS: IUCLID Data Set] Liquid COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. Liquid; fresh, fruity, green, slight lavender aroma
State
Liquid

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
26.52
TPSA
20.23

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
1
Consensus LogP
0.92
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)
-2.57

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

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