CAS 17145-91-4 Ethyl 2-(diethoxyphosphoryl)butanoate (HCID 229053)

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Basic information

CAS: 17145-91-4
Standard SMILES: CCOC(=O)C(CC)P(=O)(OCC)OCC
InChIKey: GYUCVQSNZFRDRL-UHFFFAOYSA-N
Molecular formula: C10H21O5P
Average molar mass: 252.24 g/mol
Monoisotopic mass: 252.11266076

Names & identifiers

Preferred name: Ethyl 2-(diethoxyphosphoryl)butanoate
IUPAC: ethyl 2-diethoxyphosphorylbutanoate
English name: TRIETHYL 2-PHOSPHONOBUTYRATE
Molecular formula: C10H21O5P
Molecular weight: 252.24

Names & synonyms

17145-91-4Triethyl 2-phosphonobutyrateEthyl 2-(diethoxyphosphoryl)butanoateethyl 2-diethoxyphosphorylbutanoateMFCD00041347Ethyl 2-(diethylphosphono)butyrateTriethyl 2-phosphonobutanoateethyl 2-diethylphosphonobutanoate.alpha.-(Diethylphosphono)butanoic acid, ethyl esterdiethyl 1-ethoxycarbonylpropylphosphonatea-Diethylphosphonobutanoic acid ethyl esterCS-0148079

Show more names

NSC 22423TRIETHYL-2-PHOSPHONOBUTANOATETriethyl 2-phosphonobutyrate,98%Triethyl alpha-phosphonobutyrateTriethyl 2-phosphonobutyrate 98%Triethyle2-phosphonobutyrate, 98%

triethyButanoic acid, 2-(diethoxyphosphinyl)-, ethyl esterButyric acid, 2-phosphono-, triethyl esterButyric acid, triethyl estertriethyl 2-phosphonobu-tyrateTriethyl-2-phosphono butyrateSCHEMBL1052265GYUCVQSNZFRDRL-UHFFFAOYSA-

Database identifiers

CAS: 17145-91-4

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 16
Formal charge: 0
Complexity: 244

Physicochemical properties

Boiling point: 152 · 152-154 °C14 mm Hg(lit.)
Density: 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.432(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.064 · 1.064
color: Clear colorless
Water Solubility: Not miscible or difficult to mix with water.
BRN: 1789280 · 1789280
InChI: InChI=1S/C10H21O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h9H,5-8H2,1-4H3
InChIKey: GYUCVQSNZFRDRL-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(P(OCC)(OCC)=O)CC
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (91.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (91.1%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29310099
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements

Chemistry & industry

Applications · 2 items

UsesReactant for preparation of:Furospinosulin-1 and analogs as hypoxia-selective antitumor agentsAminoquinolines as beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors and potential anti-Alzheimer′s drugsPhenylpropanoic acid peroxisome proliferator-activated receptor (PPAR) α-selective agonists as nonalcoholic steatohepatitis (NASH)-preventive agentsPPAR agonists with phenethylphenylphthalimide skeleton derived from thalidomide-related LXR antagonistsNotch-sparing γ-secretase inhibitors derived from PPAR agonist libraryPlakotenin via Diels-Alder reaction, as a potential anticancer agent, naturally found in Okinawan sponge of the genus PlakortisQuinone/naphthoquinone-substituted propenoic acids as inhibitors of cell growth and redox function of apurinic/apyrimidinic endonuclease 1/redox enhancing factor 1 (Ape1/Ref-1)α-alkenyl cyclic ethers by asymmetric dehydrative cyclization of ω-hydroxy allyl alcohols catalyzed by Ru complexes of axially chiral naphthylpyridinecarboxylatesBranched phosphonoethoxyethyl purines as new acyclic nucleoside phosphonates which inhibit Plasmodium falciparum (malarial parasite) hypoxanthine-guanine-xanthine phosphoribosyltransferase (HGXPRT)Phenylpropanoic acid-type peroxisome proliferator-activated receptor pan agonists as candidate drugs for treatment of altered metabolic homeostasis

UsesReactant used for preparation of furospinosulin-1 and analogs as hypoxia-selective antitumor agents, Aminoquinolines as beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors and potential anti-Alzheimers drugs, phenylpropanoic acid peroxisome proliferator-activated receptor (PPAR) α-selective agonists as nonalcoholic steatohepatitis (NASH)-preventive agents, PPAR agonists with phenethylphenylphthalimide skeleton derived from thalidomide-related LXR antagonists, notch-sparing γ-secretase inhibitors derived from PPAR agonist library and plakotenin via Diels-Alder reaction, as a potential anticancer agent, naturally found in Okinawan sponge of the genus Plakortis.