Basic information
- CAS
131-70-4- Standard SMILES
CCCCOC(=O)c1ccccc1C(=O)O- InChIKey
YZBOVSFWWNVKRJ-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Overview
Monobutylphthalate is a phthalic acid monoester. It is functionally related to a butan-1-ol.
Names & identifiers
- Preferred name
- Monobutyl phthalate
- IUPAC
- 2-butoxycarbonylbenzoic acid
- English name
- 2-butoxycarbonylbenzoic acid
- Molecular formula
- C12H14O4
- Molecular weight
- 0
Names & synonyms
MONOBUTYL PHTHALATE131-70-42-(Butoxycarbonyl)benzoic acidButyl hydrogen phthalateMono-n-butyl phthalateMonobutylphthalatePhthalic acid, monobutyl ester1,2-Benzenedicarboxylic acid, monobutyl esterDTXSID40400021,2-Benzenedicarboxylic acid, 1-butyl esterZI46LWZ45GNSC-8479
Show more names
DTXCID2020002RefChem:819272205-036-22-butoxycarbonylbenzoic acid34-74-2MnBPPhthalic acid mono-n-butyl esterPhthalic Acid Monobutyl Ester
Database identifiers
- CAS
131-70-4、34-74-2- PubChem CID
- 8575
- DTXSID
DTXSID4040002- ChEMBL
CHEMBL2447930- ChEBI
CHEBI:88522- UNII
- ZI46LWZ45G
- EC Number
- 205-036-2
- Nikkaji
- J60.508E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 249
Experimental & physicochemical properties
Chemical ClassesPhthalate
SpringerMaterials PropertiesViscosity
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point73.5 °C
Physical DescriptionSolid
Collision Cross Section
151.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4040002]
163.94 Ų [M+Na]+
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
H360 (97.6%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.
Danger
H360Df: May damage the unborn child; Suspected of damaging fertility [Danger Reproductive toxicity]
Hazard information
Regulatory Information
Chemical: 1,2-Benzenedicarboxylic acid, monobutyl ester
Hazard Traits - Developmental Toxicity; Endocrine Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity
Other Safety InformationIMAP assessments - Monoesters of C4-6 side-chain transitional phthalates: Human health tier II assessment
Hazard Classes and Categories
Repr. 1B (97.6%)
Reproductive toxicity - category 1B
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
General Manufacturing Information1,2-Benzenedicarboxylic acid, 1-butyl ester: ACTIVE
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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