CAS 40052-13-9 3-(Tert-butoxy)-3-oxopropanoic acid (HCID 545853)

Names & identifiers

Preferred name: 3-(Tert-butoxy)-3-oxopropanoic acid
IUPAC: 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
English name: 3-tert-Butoxy-3-oxopropanoic acid
Molecular formula: C7H12O4
Molecular weight: 160.17

Names & synonyms

mono-tert-Butyl malonate3-(tert-Butoxy)-3-oxopropanoic acidRefChem:496181628-204-03-tert-Butoxy-3-oxopropanoic acid40052-13-9Malonic acid mono-tert-butyl ester3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acidTERT-BUTYL HYDROGEN MALONATEMFCD00191886mono-t-butyl malonate2-(tert-butoxycarbonyl)acetic acid

Show more names

TERT-BUTYL MALONATEPropanedioic acid, 1-(1,1-diMethylethyl) esterMonobutyl malonate3-tert-Butoxy-3-oxopMono-tert-butylMalonate>3-tert-Butoxy-3-oxopropanoicMono-tert-butyl Malonate, 95+%

Propanedioic acid, mono(1,1-dimethylethyl) ester3-tert-butoxy-3-oxo-propanoic acidHT64N8NUD9SCHEMBL52738SCHEMBL6443564malonic acid mono t-butyl estermono-tert-Butyl malonate, 95%3-tert-Butoxy-3-oxopropanoicacid

Database identifiers

CAS: 40052-13-9
PubChem CID: 545853
DTXSID: DTXSID10338003
UNII: HT64N8NUD9
EC Number: 628-204-0
Nikkaji: J1.251.601K

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 19 · 19-20 °C (lit.)
Boiling point: 90 °C/2 · 90 °C/2 mmHg (lit.)
Density: 1.04 g/mL · 1.04 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.426(lit.)
Flash point: 195 °F · 195 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in ethanol.
form: Liquid
pka: 2.92 · 2.92±0.32(Predicted)
color: Clear colorless
BRN: 1765457 · 1765457
InChI: InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey: NGGGZUAEOKRHMA-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CC(O)=O
CAS DataBase Reference: 40052 · 40052-13-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 314 · H314-H330
Precautionary statements: 280 · P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 26 · 26-34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 2922 · UN 2922 8/PG 3
WGK Germany: 3 · 3
HazardClass: 8 · 8, 6.1
PackingGroup: Ⅲ
HS Code: 29171900 · 29171900
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 InhalationSkin · Acute Tox. 2 InhalationSkin Corr. 1B
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (82.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (17.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (82.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 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

Regulatory InformationStatus: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773

Hazard Classes and CategoriesSkin Corr. 1B (82.7%)；Skin Irrit. 2 (17.3%)；Eye Irrit. 2 (15.4%)；Acute Tox. 2 (82.7%)；STOT SE 3 (15.4%)

Regulatory information

Regulatory InformationStatus: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2922 8/PG 3
hs_code: 29171900
risk_code: 26-34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T
safety_code: 26-27-36/37/39-45
hazard_class: 8, 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: Ⅲ
Hazard statements: H314-H330
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 2 InhalationSkin Corr. 1B
Precautionary statements: P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 3 items

Usestert-Butyl hydrogen malonate may be used in the preparation of dendritic precursor to asymmetric methanofullerenes, hapten-3,6-(O,S-dimethylthiophosphoramido)-6-oxohexanoic acid, hapten-4,3-(O,S-dimethylthiophosphoramido)-3-oxopropanoic acid.

UsesMono-tert-Butyl malonates may be used in the preparation of the following:dendritic precursor to asymmetric methanofullerenes hapten-3,6-(O,S-dimethylthiophosphoramido)-6-oxohexanoic acid hapten-4,3-(O,S-dimethylthiophosphoramido)-3-oxopropanoic acid

General DescriptionMono-tert-Butyl malonates is an ester. It is reported to be an aminoacylase inhibitor. Preparation of mono-tert-Butyl malonates has been described.