Basic information
- CAS
17851-53-5- Standard SMILES
CCCCOC(=O)c1ccccc1C(=O)OCC(C)C- InChIKey
UVIVWIFUPKGWGF-UHFFFAOYSA-N- Molecular formula
- C16H22O4
- Average molar mass
- 278.34 g/mol
- Monoisotopic mass
- 278.15180918
Overview
Butyl isobutyl phthalate has been reported in Cryptotaenia canadensis, Houttuynia cordata, and Perilla frutescens var. hirtella with data available.
Names & identifiers
- Preferred name
- Butyl isobutyl phthalate
- IUPAC
- 1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
- English name
- butyl isobutyl phthalate
- Molecular formula
- C16H22O4
- Molecular weight
- 278.34
Names & synonyms
BUTYL ISOBUTYL PHTHALATE17851-53-51-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylateZFJ3BJ8E4Kbutyl-isobutyl-phthalateDTXSID80170497RefChem:122260DTXCID2092988241-802-2MFCD111145311,2-Benzenedicarboxylic acid, butyl 2-methylpropyl esterIsobutyl n-nutyl phthalate
Show more names
Butyl-2-methylpropylphthalate1-Butyl-2-isobutyl Phthalic acidPhthalic Acid Butyl Isobutyl EsterButyl isobutyl phthalate, 10 mM in DMSOn-Butyl isobutyl phthalate in isooctanen-Butylisobutyl phthalate (n-Butyl-2-methylpropyl phthalate)
1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-methylpropyl) esterPhthalic acid, butyl isobutyl esterEINECS 241-802-2ButylIsobutylPhthalatePhthalic acid 1-butyl 2-isobutyl esterUNII-ZFJ3BJ8E4KPhthalic acid 1-(2-methylpropyl)2-butyl estern-Butyl iso-butyl phthalate
Database identifiers
- CAS
17851-53-5
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 312
Experimental & physicochemical properties
Chemical ClassesPhthalate
PolymersPlastics & Rubber -> Phthalate Esters
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 315.7 · 315.7±10.0 °C(Predicted)
- Density
- 1.051 · 1.051±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Colourless
- InChI
- InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
- InChIKey
- UVIVWIFUPKGWGF-UHFFFAOYSA-N
- SMILES
- C1(C(OCCCC)=O)=CC=CC=C1C(OCC(C)C)=O
- FDA UNII
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
Danger
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P203, P261, P271, P273, P280, P304+P340, P318, P319, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummarySee PHTHALATE ESTERS.
Hazard Classes and CategoriesSTOT SE 3 (50%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS02
- Hazard statements
- H302+H312+H332-H314-H261
- Precautionary statements
- P501-P260-P270-P231+P232-P271-P264-P280-P370+P378-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P402+P404-P405
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that inhibit or block the activity of GLYCOSIDE HYDROLASES such as ALPHA-AMYLASES and ALPHA-GLUCOSIDASES.
Applications
UsesButyl Isobutyl Phthalate, is a volatile constituent of the ligarine extracts of twig, leaf and root of Clerodendrum inerme, having antioxidant properties.
Suppliers64 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥瑞洛新材料科技有限公司19567218739 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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