CAS 6521-30-8 Isoamyl 4-hydroxybenzoate (HCID 81009)

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Basic information

CAS: 6521-30-8
Standard SMILES: CC(C)CCOC(=O)c1ccc(O)cc1
InChIKey: KSHVDKDQYBNSAN-UHFFFAOYSA-N
Molecular formula: C12H16O3
Average molar mass: 208.25 g/mol
Monoisotopic mass: 208.10994437

Names & identifiers

Preferred name: Isoamyl 4-hydroxybenzoate
IUPAC: 3-methylbutyl 4-hydroxybenzoate
English name: 4-HYDROXYBENZOIC ACID ISOAMYL ESTER
Molecular formula: C12H16O3
Molecular weight: 208.25

Names & synonyms

Isopentyl 4-hydroxybenzoate6521-30-8Isoamyl 4-Hydroxybenzoate4-Hydroxybenzoic Acid Isoamyl EsterIsoamyl p-hydroxybenzoateBenzoic acid, 4-hydroxy-, 3-methylbutyl esterp-Hydroxybenzoic acid isoamyl ester1Y9H45T4SNEINECS 229-409-4Benzoic acid, p-hydroxy-, isopentyl esterDTXSID4064397ISOPENTYL P-HYDROXYBENZOATE

Show more names

Fasudil Impurity 57Isopentyl p-HydroxyenzoateIsoamyl4-Hydroxybenzoate>Hydroxybenzoicacidisoamylester

ISOPENTYL ALCOHOL, P-HYDROXYBENZOATERefChem:791537DTXCID10445603-methylbutyl 4-hydroxybenzoateiso-Amyl-4-hydroxybenzoateMFCD00017502IsoamylparabenUNII-1Y9H45T4SN

Database identifiers

CAS: 6521-30-8
PubChem CID: 81009
DTXSID: DTXSID4064397
UNII: 1Y9H45T4SN
EC Number: 229-409-4
Nikkaji: J151.144K

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 193

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 62 °C · 62 °C
Boiling point: 242 °C · 242 °C
Density: 1.083 · 1.083±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 8.22 · 8.22±0.15(Predicted)
color: White to Almost white
CAS DataBase Reference: 6521 · 6521-30-8
FDA UNII: 1 Y9H45T4SN · 1Y9H45T4SN
EPA Substance Registry System: 4 · Benzoic acid, 4-hydroxy-, 3-methylbutyl ester (6521-30-8)
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
hs_code: 2918.29.7500
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H317-H319
Precautionary statements: P261-P264-P272-P280-P302+P352+P333+P313+P363-P305+P351+P338+P337+P313-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-hydroxy-, 3-methylbutyl ester: INACTIVE

Suppliers35 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

1 records

New reaction record

HRID 2303921As reactantuspto-grants-2002_08

Compound notes

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