CAS 20487-40-5 tert-Butyl propionate (HCID 88561)

Overview

tert-butyl propionate has been reported in Malus pumila and Malus domestica with data available.

Names & identifiers

Preferred name: tert-Butyl propionate
IUPAC: tert-butyl propanoate
English name: tert-Butyl propionate
Molecular formula: C7H14O2
Molecular weight: 130.18

Names & synonyms

tert-Butyl propionate20487-40-5tert-butyl propanoate1,1-Dimethylethyl propionatePropanoic acid, 1,1-dimethylethyl estert-Butyl propanoatePropionic acid, tert-butyl estert-butyl propionateUNII-43953CC10D43953CC10DDTXSID20174459C2H5C(O)OC(CH3)3

Show more names

Stain aert-butylpropanoatetert-Butyl propionate 99%tert-Butyl Propionate >1,1-DIMETHYLETHYLPROPIONATE

RefChem:188222DTXCID8096950606-566-0JAELLLITIZHOGQ-UHFFFAOYSA-NPropionic Acid tert-Butyl EsterMFCD00009304tert-Butyl propionate, 99%AKOS009156953

Database identifiers

CAS: 20487-40-5
PubChem CID: 88561
DTXSID: DTXSID20174459
UNII: 43953CC10D
EC Number: 606-566-0
Nikkaji: J100.394A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 100

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point: -80.46 °C · -80.46°C (estimate)
Boiling point: 118 · 118-118.5 °C (lit.)
Density: 0.865 g/mL · 0.865 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.393(lit.)
FLAVIS Number: 9.356 · 09.356 | 1,1-Dimethylethyl propionate
Flash point: 21 °C · 21 °C
storage temp.: Store at room temperature
form: clear liquid
color: Colorless to Almost colorless
BRN: 1747857 · 1747857
Henry's Law Constant: 7.5 · 7.5×10-3 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3
InChIKey: JAELLLITIZHOGQ-UHFFFAOYSA-N
SMILES: CCC(=O)OC(C)(C)C
LogP: 2.059 · 2.059 (est)
FDA UNII: 43953 CC10D · 43953CC10D
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319
Precautionary statements: 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xi
Risk Statements: 10 · 10-36/37/38-11
Safety Statements: 16 · 16-36/37/39-26
RIDADR: 2394 · UN 2394 3/PG 3
WGK Germany: 2 · 2
RTECS: 4930000 · UF4930000
HS Code: 2915.5 · 2915.50.5000
HazardClass: 3.1 · 3.1
PackingGroup: II
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 2 items

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Propanoic acid, 1,1-dimethylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 3 items

Flam. Liq. 2 (100%)

Flammable liquid - category 2

Flam. Liq. 2

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
rtecs: UF4930000
ridadr: UN 2394 3/PG 3
hs_code: 2915.50.5000
risk_code: 10-36/37/38-11
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16-36/37/39-26
hazard_class: 3.1
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225-H315-H319
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2
Precautionary statements: P210-P233-P240-P241-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 3 items

Usestert-butyl propionate can be used as a solvent for nitrocellulose, fragrances, and flavorings. It is a solvent for nitrocellulose, natural and synthetic resins, and can be used as a solvent for paints. It is also used in the manufacture of fragrances.

UsesStereochemistry of kinetic Michael addition of the Z and E lithium enolates of tert-butyl propionate has been investigated.

General DescriptionStereochemistry of kinetic Michael addition of the Z and E lithium enolates of tert-butyl propionate has been investigated.