Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
112-37-8 / undecanoic acid
UNDECANOIC ACID | Hendecanoic acid | Undecylic acid
Basic Information
CAS
112-37-8
Multi CAS
No
Molecular Formula
C11H22O2
Molecular Weight
186.290000
Exact Mass
186.161980
SMILES
CCCCCCCCCCC(=O)O
InChI
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
InChIKey
ZDPHROOEEOARMN-UHFFFAOYSA-N
Synonyms
UNDECANOIC ACID
Hendecanoic acid
Undecylic acid
n-Undecanoic acid
n-Undecoic acid
Physical Properties
Melting Point
83.3 °F (USCG, 1999)
28.6 °C
Boiling Point
442.2 °F at 160 mmHg (USCG, 1999)
Density
0.891 (USCG, 1999) - Less dense than water; will float
0.9948 (20°/20°)
Physical Description
Undecanoic acid is a white crystalline solid. Insoluble in water. Specific gravity 0.85. Hence floats on water.
Other Solid
White solid; mp= 28.5 deg C; [CHRIS] Colorless solidified mass or fragments; mp = 28-31 deg C;
Solid
colourless crystals/ faint fatty, aldehydic odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.86
TPSA
37.3
LogP / Solubility
WLOGP
3.6
MLOGP
3.17
XLogP3
3.7
Consensus LogP
3.49
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly 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)
-1.3
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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (84.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (82.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
