CAS RN: 107-93-7
Crotonic Acid
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250302 | 5g | In stock | Shanghai, Guangdong | Inquiry |
- Product code: ICTC0416
- Purity/Analytical Methods: >98.0%(GC)(T)
107-93-7 / (E)-but-2-enoic acid
2-Butenoic acid | DTXSID7027544 | DTXCID507544
Basic Information
CAS
107-93-7
Multi CAS
Yes
Molecular Formula
C4H6O2
Molecular Weight
86.090000
Exact Mass
86.036779
SMILES
C/C=C/C(=O)O
InChI
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChIKey
LDHQCZJRKDOVOX-NSCUHMNNSA-N
Synonyms
2-Butenoic acid
DTXSID7027544
DTXCID507544
CHEBI:17217
RefChem:1062626
Physical Properties
Melting Point
72 °C
Boiling Point
185 °C
Boiling point = 169 °C /CIS ISOMER/
BOILING POINT: 185 °C @ 760 MM HG; 128 °C @ 100 MM HG; 165.5 °C @ 400 MM HG; 146 °C @ 200 MM HG; 116.7 °C @ 60 MM HG; 80 °C @ 10 MM HG; 93 °C @ 20 MM HG; 107.8 °C @ 40 MM HG /TRANS ISOMER/
185.00 °C. @ 760.00 mm Hg
189 °C
Density
Density = 1.018 at 15 °C/4 °C
Density = 0.9604 g/ cu cm at 77 °C /TRANS ISOMER/
Density = 1.0267 g/ cu cm at 20 °C /CIS ISOMER/
Relative density (water = 1): 1.02
Physical Description
Crotonic acid appears as a white crystalline solid. Shipped as either a solid or liquid. Soluble in water and less dense than water. Corrosive to metals and tissue.
White to yellow solid; [ICSC] Cream colored crystals;
Solid
WHITE-TO-YELLOW CRYSTALS WITH PUNGENT ODOUR.
Off-white powder; Harsh, pungent, acrylic odour
Appearance
MONOCLINIC NEEDLES OR PRISMS (FROM WATER OR PETROLEUM ETHER)
COLORLESS NEEDLE-LIKE CRYSTALS
WHITE CRYSTALLINE SOLID
State
Solid
Storage Conditions
Store only in original container. Store only if stabilized. Separated from food and feedstuffs, strong bases and peroxides. Well closed. Dry. Keep in the dark. Ventilation along the floor. Store in an area without drain or sewer access.
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.45
TPSA
37.3
LogP / Solubility
WLOGP
0.65
MLOGP
0.56
XLogP3
0.7
Consensus LogP
0.64
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-2.79
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)
Corrosive
Irritant
Acute Toxic
Signal
Danger
GHS Hazard Statements
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (90.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (91.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (87.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H302 (44.1%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501
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
DOT ID (UN/NA Number)
2823
Hazard Class/Division
8
Packing Group
III
