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2444-46-4 molecular structure
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N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide

ChemBase ID: 128648
Molecular Formular: C17H27NO3
Molecular Mass: 293.40118
Monoisotopic Mass: 293.19909373
SMILES and InChIs

SMILES:
CCCCCCCCC(=O)NCc1cc(c(cc1)O)OC
Canonical SMILES:
CCCCCCCCC(=O)NCc1ccc(c(c1)OC)O
InChI:
InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)
InChIKey:
RGOVYLWUIBMPGK-UHFFFAOYSA-N

Cite this record

CBID:128648 http://www.chembase.cn/molecule-128648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
IUPAC Traditional name
nonivamide
Synonyms
N-[(4-Hydroxy-3-methoxyphenyl)methyl]nonanamide
8-Nordihydrocapsaicin
AH 23491X
N-(4-Hydroxy-3-methoxybenzyl)nonamide
N-Vanillylnonamide
NSC 172795
Nonanoylvanillyl Amide
Nonivamide
Nonylic Acid Vanillylamide
Nonylic Vanillylamide
Vanillyl n-Nonylamide
Vanillyl Pelargonic Amide
N-Vanillylnonanamide
Pseudocapsaicin
vanillyl-N-nonylamidn
nonylic acid vanillyl amidn
pelargonic acid vanillylamide (PAVAn
pelargonyl vanillyl amide
Nonivamide
Capsaicin synthetic
N-(4-Hydroxy-3-methoxybenzyl)nonanamide
N-Vanillylpelargonamide
Nonanoic acid vanillylamide
Nonylvanylamide
N-Vanillylnonanamide
Pelargonic acid vanillylamide
壬酸香草酰胺
CAS Number
2444-46-4
EC Number
219-484-1
219-46-4
MDL Number
MFCD00017286
Beilstein Number
2144300
PubChem SID
24278775
24892401
24886983
162222955
PubChem CID
2998
KEGG ID
D08282
Wikipedia Title
Nonivamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.928692  H Acceptors
H Donor LogD (pH = 5.5) 3.8245556 
LogD (pH = 7.4) 3.8232968  Log P 3.824572 
Molar Refractivity 84.6522 cm3 Polarizability 33.069572 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
insoluble in water expand Show data source
methanol: soluble100 mg/mL, clear to slightly hazy, colorless to deep brown-yellow expand Show data source
soluble in methanol expand Show data source
Apperance
powder expand Show data source
white to off-white powder expand Show data source
Melting Point
54°C expand Show data source
55-61 °C expand Show data source
Flash Point
190 °C expand Show data source
190 °C (closed cup) expand Show data source
374 °F expand Show data source
Auto Ignition Point
330 °C expand Show data source
Density
1.10 g/cm3 expand Show data source
Odor
pungent expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
LD50
511 mg/kg (rat, oral) expand Show data source
GHS Hazard statements
H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
rat ... Trpv1(83810), Trpv4(66026) expand Show data source
Purity
≥97% expand Show data source
≥97.0% (HPLC) expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C17H27NO3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - V9130 external link
Other Notes
Synthetic analogue of capsaicin with similar bioactivity.
Toronto Research Chemicals - V097635 external link
N-Vanillylnonanamide is a synthetic analogue of Capsaicin (175680) with similar bioactivity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Turgut, C., et al.: Environ. Sci. Pollut. Res., 11, 7 (2003)
  • • Xu, Q., et al.: Environ. Toxicol., 20, 467 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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