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: 1g, 5g, 10g, 100g, 25g, 500g
- Available purity: >97%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 4 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 3 In Stock | Shanghai | Inquiry |
| 25g | >97% | 2 In Stock | Beijing | Inquiry |
| 500g | >97% | 0 Out of Stock | Beijing | Inquiry |
13831-03-3 / tert-butyl prop-2-ynoate
Basic Information
CAS
13831-03-3
Multi CAS
No
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
SMILES
CC(C)(C)OC(=O)C#C
InChI
InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
InChIKey
XGTPDIIFEPTULX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
34.68
TPSA
26.3
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
1.6
Consensus LogP
1.13
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-2.81
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
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
Applications of CAS 13831-03-3
This compound is commonly used in pharmaceutical research and drug discovery, life science and biochemical research, laboratory reagent and synthesis applications, general chemistry research and laboratory applications. Starshine Chemical supplies CAS 13831-03-3 for R&D and pilot-scale use, with flexible pack sizes and purity grades available.
Physical & Chemical Properties
| IUPAC Name | tert-butyl prop-2-ynoate |
Safety Information (GHS)
Pictogram(s): GHS02, GHS07. Signal word: Warning.
- H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
- H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
- H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
- H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Request the SDS (Safety Data Sheet) for full hazard and safety documentation.
Storage & Handling
Storage: Store under inert gas. Avoid: Air Sensitive. For detailed hazard, storage and transport information, request the SDS (Safety Data Sheet) with your inquiry.
Quotation & Packaging
Prices are confirmed by inquiry. Request a quote for current pricing, minimum order quantity (MOQ) and lead time. The pack sizes listed on this page are reference options; custom pack sizes and bulk quantities are available on request.
Quality & Compliance
Specifications and purity shown on this page are based on batch records. A Certificate of Analysis (COA) is available on request. For research and further manufacturing use only — not for direct human or therapeutic use.
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