CAS 13887-98-4 3,6,9-Trioxaundecanedioic acid (HCID 83793)

Names & identifiers

Preferred name: 3,6,9-Trioxaundecanedioic acid
IUPAC: 2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetic acid
English name: 3,6,9-Trioxaundecanedioic acid
Molecular formula: C8H14O7
Molecular weight: 222.19

Names & synonyms

13887-98-43,6,9-Trioxaundecanedioic acidtrioxaundecanedioic acidUNII-63VXM1976AEINECS 237-655-92,2'-(Oxybis(2,1-ethanediyloxy))bisacetic acid63VXM1976ATETRAGLYCOLIC ACIDAcetic acid, (oxybis(2,1-ethanediyloxy))bis-DTXSID30160823BIS(2-(CARBOXYMETHOXY)ETHYL) ETHER2,2'-[oxybis(2,1-ethanediyloxy)]bisacetic acid

Show more names

CH2COOH-PEG3-CH2COOHAcetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-TUDSTUDASKL081CAS_13887-98-4

DIETHYLENE GLYCOL BIS(CARBOXYMETHYL ETHER)(2-(2-(CARBOXYMETHOXY)ETHOXY)ETHOXY)ACETIC ACIDRefChem:91706DTXCID7083314TRIOXAUNDECANEDIOIC ACID [INCI]2,2'-((Oxybis(ethane-2,1-diyl))bis(oxy))diacetic acidPEG3-(CH2CO2H)23,6,9-Trioxaundecandioic acid

Database identifiers

CAS: 13887-98-4
PubChem CID: 83793
DTXSID: DTXSID30160823
UNII: 63VXM1976A
EC Number: 237-655-9
Nikkaji: J280.362C

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 102 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 15
Formal charge: 0
Complexity: 171

Physicochemical properties

Boiling point: 443.7 · 443.7±30.0 °C(Predicted)
Density: 1.3 g/mL · 1.3 g/mL at 20 °C(lit.)
vapor pressure: 0 Pa · 0Pa at 20℃
refractive index: 20 · n20/D 1.470(lit.)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in Water, DMSO, DCM, DMF
form: Solid-Liquid Mixture
pka: 3.09 · 3.09±0.10(Predicted)
color: Off-white to yellow
PH: 1.8 · 1.8 (100g/l, H2O)
BRN: 1962084 · 1962084
Cosmetics Ingredients Functions: HUMECTANT
InChI: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKey: HJZZQNLKBWJYPD-UHFFFAOYSA-N
SMILES: O(CCOCC(O)=O)CCOCC(O)=O
LogP: -2.56 at · -2.56 at 25℃
EWG's Food Scores: 1 · 1
FDA UNII: 63 VXM1976A · 63VXM1976A
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
RIDADR: 1760 · 1760
WGK Germany: 1 · 1
HazardClass: 8 · 8
PackingGroup: III
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 1 · Eye Dam. 1
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Acetic acid, 2,2â²-[oxybis(2,1-ethanediyloxy)]bis-

Status: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25085

Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesEye Dam. 1 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 1
ridadr: 1760
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 26-39
hazard_class: 8
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H318
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Household ProductsInformation on 2 consumer products that contain Trioxaundecanedioic Acid in the following categories is provided:

Applications · 2 items

DescriptionPEG3-(CH2CO2H)2 is a PEG linker containing two terminal carboxylic acid groups. The hydrophilic PEG spacer increases solubility in aqueous media. The terminal carboxylic acids can react with primary amine groups in the presence of activators (e.g. EDC, or HATU) to form a stable amide bond.

Uses369-Trioxaundecanedioic Acid is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].