4-(4-Hydroxymethyl-3-methoxyphenoxy)-butyric acid

HCID 4660281

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Basic information

CAS: 136849-75-7
Standard SMILES: COc1cc(OCCCC(=O)O)ccc1CO
InChIKey: HXOYWJCDYVODON-UHFFFAOYSA-N
Molecular formula: C12H16O5
Average molar mass: 240.25 g/mol
Monoisotopic mass: 240.09977361

Names & identifiers

Preferred name: 4-(4-Hydroxymethyl-3-methoxyphenoxy)-butyric acid
IUPAC: 4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
English name: 4-(4-HYDROXYMETHYL-3-METHOXYPHENOXY)-BUTYRIC ACID
Molecular formula: C12H16O5
Molecular weight: 240.25

Names & synonyms

4-(4-HYDROXYMETHYL-3-METHOXYPHENOXY)-BUTYRIC ACIDRefChem:514265625-092-5136849-75-74-(4-Hydroxymethyl-3-methoxyphenoxy)butyric acid4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acidButanoic acid, 4-[4-(hydroxymethyl)-3-methoxyphenoxy]-MFCD001535084-(3-METHOXY-4-HYDROXYMETHYL)PHENOXYBUTYRIC ACID4-(4-(Hydroxymethyl)-3-methoxyphenoxy)butanoic acidhmpbaSCHEMBL120379

Show more names

HMPBHMPB LINKERZinc02526324HMPB Novabiochem4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoate4-(4-Hydroxymethyl-3-methoxyphenoxy)-butyricacid(HMPB)

4-[4-(hydroxymethyl)-3-methoxy-phenoxy]butanoic AcidSCHEMBL29402124DTXSID20405331AKOS015889764FH47653VS-0354DA-11329CS-0204511

Database identifiers

CAS: 136849-75-7
PubChem CID: 4660281

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 76 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 80 · 80-90 °C
storage temp.: 0 · Store at 0-5°C
form: powder
BRN: 7876149 · 7876149
InChI: InChI=1S/C12H16O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKey: HXOYWJCDYVODON-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCOC1=CC=C(CO)C(OC)=C1
CAS DataBase Reference: 136849 · 136849-75-7(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.6% (1 of 39) of reports.

Warning

H315 (97.4%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.4%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2918 99 90
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

UsesA new acid labile dialkoxybenzyl-type handle for the preparation of peptides using Fmoc strategy.

Suppliers45 total

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

Aladdin Scientific[email protected]

Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]

湖北健楚生物医药有限公司027-65528353 13554206703 · [email protected]

江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]

Related reactions

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Compound notes

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