CAS RN: 111-28-4
TRANS,TRANS-2,4-HEXADIEN-1-OL
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-011884
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: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
111-28-4 / hexa-2,4-dien-1-ol
hexa-2,4-dien-1-ol | DTXSID8047632 | RefChem:785768
Basic Information
CAS
111-28-4
Multi CAS
Yes
Molecular Formula
C6H10O
Molecular Weight
98.140000
Exact Mass
98.073165
SMILES
CC=CC=CCO
InChI
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3
InChIKey
MEIRRNXMZYDVDW-UHFFFAOYSA-N
Synonyms
hexa-2,4-dien-1-ol
DTXSID8047632
RefChem:785768
DTXCID6027632
2,4-Hexadien-1-OL
Physical Properties
Physical Description
Solid with an agreeable odor of freshly cut grass; mp = 30.5-31.5 deg C; [Merck Index] Colorless solid with a green herbal odor;
colourless solid; green, vegetable aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.04
TPSA
20.23
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-2.53
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)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (99.6%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (99.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501
