Hydroxy-Alpha-Sanshool

CAS: 83883-10-7 | C16H25NO2

Loading 3D structure...

CAS Registry Number: 83883-10-7

Molecular Formula: C16H25NO2

Molecular Mass: 263.38 g/mol

Hydroxy-Alpha-Sanshool

2,6,8,10-Dodecatetraenamide, N-(2-hydroxy-2-methylpropyl)-, (2E,6Z,8E,10E)-

2,6,8,10-Dodecatetraenamide, N-(2-hydroxy-2-methylpropyl)-, (E,E,Z,E)-

(2E,6Z,8E,10E)-N-(2-Hydroxy-2-methylpropyl)-2,6,8,10-dodecatetraenamide

Hydroxy-α-sanshool

2E,6Z,8E,10E-Dodecatetraenoic acid N-(2-hydroxy-2-methylpropyl)amide

C/C=C/C=C/C=CCC/C=C/C(O)=NCC(C)(C)O

InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	263.38 g/mol	CAS Common Chemistry
	263.381 g/mol	RDKit
	263.18852904 g/mol	RDKit
Wikipedia Url	https://en.wikipedia.org/wiki/Hydroxy-alpha-sanshool	CAS Common Chemistry
Canonical SMILES	O=C(C=CCCC=CC=CC=CC)NCC(O)(C)C	CAS Common Chemistry
InChI	InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+	CAS Common Chemistry
InChI Key	InChIKey=LHFKHAVGGJJQFF-UEOYEZOQSA-N	CAS Common Chemistry
Name	Hydroxy-α-sanshool	CAS Common Chemistry
	Hydroxy-alpha-sanshool	CAS Common Chemistry
Heavy Atom Count	19	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	8	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	52.82000000000001 Å²	RDKit
LogP	3.738700000000002	RDKit
Molar Refractivity	82.69660000000003	RDKit