Basic information
- CAS
15591-70-5- Standard SMILES
COC(=O)CCCc1c[nH]c2ccccc12- InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N- Molecular formula
- C13H15NO2
- Average molar mass
- 217.26 g/mol
- Monoisotopic mass
- 217.11027872
Overview
methyl 4-(1H-indol-3-yl)butanoate has been reported in Solanum lycopersicum with data available.
Names & identifiers
- Preferred name
- Methyl 4-(indol-3-yl)butyrate
- IUPAC
- methyl 4-(1H-indol-3-yl)butanoate
- English name
- methyl 4-(indol-3-yl)butyrate
- Molecular formula
- C13H15NO2
- Molecular weight
- 217.26
Names & synonyms
Methyl 4-(indol-3-yl)butyrate1H-Indole-3-butanoic acid, methyl esterEINECS 239-658-0DTXSID90165990NSC 520394RefChem:816058DTXCID3088481239-658-0Methyl 4-(1H-indol-3-yl)butanoate15591-70-5Methyl indole-3-butyrate3-INDOLEBUTYRIC ACID METHYL ESTER
Show more names
Indole-3-butyric acid methyl ester1H-Indole-3-butyric acid methyl ester1H-Indole-3-butanoic acid methyl esterINDOLE-3-BUTYRIC ACIDMETHYL ESTER (IBAMe)
Indole-3-butyric acid, methyl ester768B8C88XTNSC-520394NSC5203941H-Indole-3-butanoicacid, methyl esterUNII-768B8C88XTMETHYL 3-INDOLEBUTYRATESCHEMBL1358575
Database identifiers
- CAS
15591-70-5- PubChem CID
- 85010
- DTXSID
DTXSID90165990- UNII
- 768B8C88XT
- EC Number
- 239-658-0
- Nikkaji
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 73 · 73-74 °C
- Boiling point
- 382.3 · 382.3±25.0 °C(Predicted)
- Density
- 1.157 · 1.157±0.06 g/cm3(Predicted)
- pka
- 17.21 · 17.21±0.30(Predicted)
- FDA UNII
- 768 B8C88XT · 768B8C88XT
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H302-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H315-H302-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesIndole-3-butyric Acid Methyl Ester is a reactant used in the synthetic preparation of the common precursor, 4-[4-(1H-indol-3-yl)butyl]piperazine.
Upstream & downstream products
Upstream raw materials
Suppliers7 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
5 records
Compound notes
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