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1334376-71-4 molecular structure
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2-{[(2E)-pent-2-en-1-yloxy]carbonyl}benzoic acid

ChemBase ID: 174753
Molecular Formular: C13H14O4
Molecular Mass: 234.24786
Monoisotopic Mass: 234.08920893
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)OC/C=C/CC)C(=O)O
Canonical SMILES:
CC/C=C/COC(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C13H14O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h3-8H,2,9H2,1H3,(H,14,15)/b6-3+
InChIKey:
BLRIXKSUCCUIRO-ZZXKWVIFSA-N

Cite this record

CBID:174753 http://www.chembase.cn/molecule-174753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2E)-pent-2-en-1-yloxy]carbonyl}benzoic acid
IUPAC Traditional name
2-{[(2E)-pent-2-en-1-yloxy]carbonyl}benzoic acid
Synonyms
1,2-Benzenedicarboxylic Acid 1-(2-Penten-1-yl) Ester
Mono-(2E-pentenyl) Phthalate
CAS Number
1334376-71-4
PubChem SID
164230663
PubChem CID
71750807

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M566765 external link Add to cart
PubChem 71750807 external link
Data Source Data ID Price
TRC
M566765 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.083647  H Acceptors
H Donor LogD (pH = 5.5) 0.8109882 
LogD (pH = 7.4) -0.26701963  Log P 3.1967592 
Molar Refractivity 64.7767 cm3 Polarizability 24.215313 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M566765 external link
A metabolite of Di-n-pentyl phthalate (DPP), used mainly as a plasticizer in nitrocellulose.

REFERENCES

REFERENCES

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  • • Schmid, P., et al.: Xenobiotica, 1985, 15, 251 (1985)
  • • Nativelle, C., et al.: Food Chem. Toxicol., 37, 905 (1985)
  • • Howdeshell, K., et al.: Toxicol. Sci., 105, 153 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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