4-(3-Pyrrolyl)butyric acid
Basic information
- CAS
30000-61-4- Standard SMILES
O=C(O)CCCc1cc[nH]c1- InChIKey
ZILGRACWFSKIFU-UHFFFAOYSA-N- Molecular formula
- C8H11NO2
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.07897859
Names & identifiers
- Preferred name
- 4-(3-Pyrrolyl)butyric acid
- IUPAC
- 4-(1H-pyrrol-3-yl)butanoic acid
- English name
- (PYRROLYL-3)-4 BUTANOIC ACID
- Molecular formula
- C8H11NO2
- Molecular weight
- 153.18
Names & synonyms
4-(3-PYRROLYL)BUTYRIC ACIDRefChem:513402636-915-24-(1H-pyrrol-3-yl)butanoic acid30000-61-4pyrrole-3-butyric acid(PYRROLYL-3)-4 BUTANOIC ACIDSCHEMBL1278387DTXSID80292289ZILGRACWFSKIFU-UHFFFAOYSA-N4-(1H-pyrrol-3-yl)-butyric acid4-(3-Pyrrolyl)butyric acid, 95%
Show more names
1H-Pyrrole-3-butanoic acid4-(1H-pyrrol-3-yl)butanoicaci4-(3-Pyrrolyl)butyric acid 95%
AS-86632CS-0433610G88812EN300-1837812F762852
Database identifiers
- CAS
30000-61-4- PubChem CID
- 255668
- DTXSID
DTXSID80292289- EC Number
- 636-915-2
- Nikkaji
- J1.128.557K
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 91 · 91-95 °C
- storage temp.
- -20 °C · -20°C
- form
- solid
- InChI
- 1S/C8H11NO2/c10-8(11)3-1-2-7-4-5-9-6-7/h4-6,9H,1-3H2,(H,10,11)
- InChIKey
- ZILGRACWFSKIFU-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCc1cc[nH]c1
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
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
Warning
H315 (100%): 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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