Basic information
- CAS
5393-19-1- Standard SMILES
CCCCCCCCOC(=O)c1ccccc1C(=O)O- InChIKey
PKIYFBICNICNGJ-UHFFFAOYSA-N- Molecular formula
- C16H22O4
- Average molar mass
- 278.34 g/mol
- Monoisotopic mass
- 278.15180918
Overview
Monooctyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of octanol. It has a role as a human xenobiotic metabolite. It is functionally related to an octan-1-ol.
Names & identifiers
- Preferred name
- Mono-n-octyl phthalate
- IUPAC
- 2-octoxycarbonylbenzoic acid
- English name
- octyl hydrogen phthalate
- Molecular formula
- C16H22O4
- Molecular weight
- 278.34
Names & synonyms
Monooctyl phthalateOctyl hydrogen phthalate5393-19-1Mono-n-octyl phthalateHydrogen octyl phthalatePhthalic acid, monooctyl esterPhthalic acid, octyl ester1,2-Benzenedicarboxylic acid, monooctyl ester9KSH93UAM4DTXSID4052714NSC-4639CHEBI:132583
Show more names
NSC 4639MONOCTYLPHTHALATEMonooctyl phthalate (MOP)Mono-N-Octyl Phthalate (100μg/mL)Phthalic acid hydrogen 1-octyl esterPhthalic acid 1-hydrogen 2-octyl ester1,2-Benzenedicarboxylic Acid 1-Octyl Ester
RefChem:159526DTXCID9031307226-398-82-octoxycarbonylbenzoic acidPHTHALIC ACID MONOOCTYL ESTER2-((Octyloxy)carbonyl)benzoic acid2-(Octyloxycarbonyl)benzoic acid2-[(OCTYLOXY)CARBONYL]BENZOIC ACID
Database identifiers
- CAS
5393-19-1- PubChem CID
- 79362
- DTXSID
DTXSID4052714
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 301
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section168.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4052714]
Physicochemical properties
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Light Beige to Beige
- FDA UNII
- 9 KSH93UAM4 · 9KSH93UAM4
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationHazard Traits - Developmental Toxicity; Endocrine Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity
Chemistry & industry
Applications
UsesPhthalate metabolite.
Suppliers22 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
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]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Related reactions
2 records
Compound notes
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