CAS No.504-97-2,Sanshool Suppliers

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Basic Information

Molecular Structure:
CAS No.:	504-97-2
Name:	Sanshool
Article Data:	3

Formula:	C₁₆H₂₅NO
Molecular Weight:	247.381
Synonyms:	2,6,8,10-Dodecatetraenamide,N-(2-methylpropyl)-, (E,E,Z,E)-;2,6,8,10-Dodecatetraenamide, N-isobutyl-,(E,E,Z,E)- (8CI);2E,6Z,8E,10E-Dodecatetraenoic acid N-(2-methylpropyl)amide;Echinacein;Echinaceine;N-(2-Methylpropyl)-2E,6Z,8E,10E-dodecatetraenamide;N-Isobutyl-trans-2,cis-6,trans-8,trans-10-dodecatetraenamide;Neoherculin;Neoherculine;Sanshool;a-Sanshooel;a-Sanshool;
Density:	0.904 g/cm³
Melting Point:	63-65 °C
Boiling Point:	423.5 °C at 760 mmHg
Flash Point:	259.3 °C
PSA:	32.59000
LogP:	4.62380

Synthetic route

: (2E,8E,10E)-N-isobutyldodeca-2,8,10-trien-6-yneamide

: 504-97-2
Alpha-Sanshool

Conditions

Conditions	Yield
With copper diacetate; silver nitrate; zinc In methanol; water for 24h;	53%

: 18744-21-3
2E,6Z,8E,10E-dodecatetraenoic acid

: 78-81-9
isobutylamine

: 504-97-2
Alpha-Sanshool

Conditions

Conditions	Yield
(i) (COCl)2, (ii) /BRN= 385626/, Et3N; Multistep reaction;

: 142-83-6
trans,trans-2,4-Hexadienal

: 98095-55-7
(E)-6-(Triphenyl-λ5-phosphanylidene)-hex-2-enoic acid isobutyl-amide

A: 504-97-2
Alpha-Sanshool

B: 10076-00-3
Beta-Sanshool

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; dimethyl sulfoxide at 0℃; Yield given. Yields of byproduct given;

...Expand

: 142-83-6
trans,trans-2,4-Hexadienal

: 504-97-2
Alpha-Sanshool

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NaOEt, NaI 2: KOH 4: (i) (COCl)2, (ii) /BRN= 385626/, Et3N View Scheme

: 18744-20-2
Decatrien-(4cis.6trans.8trans)-saeure

: 504-97-2
Alpha-Sanshool

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 2: (i) (COCl)2, (ii) /BRN= 385626/, Et3N View Scheme

: 18744-19-9
Decatrien-(4cis.6trans.8trans)-saeureethylester

: 504-97-2
Alpha-Sanshool

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: KOH 3: (i) (COCl)2, (ii) /BRN= 385626/, Et3N View Scheme

: 140677-99-2, 141943-16-0, 140677-83-4
hept-2-en-6-ynoic acid methyl ester

: 504-97-2
Alpha-Sanshool

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: sodium hydroxide / tetrahydrofuran / 1 h / 50 °C 2: N-ethyl-N,N-diisopropylamine; diethyl cyanophosphonate / tetrahydrofuran / 1.5 h / 0 - 20 °C 3: N-Bromosuccinimide; silver nitrate / acetone / 2 h / 20 °C 4: tetrakis(triphenylphosphine) palladium(0); sodium hydroxide / tetrahydrofuran / 2 h / 50 °C 5: silver nitrate; zinc; copper diacetate / water; methanol / 24 h View Scheme

Yield

Multi-step reaction with 5 steps
1: sodium hydroxide / tetrahydrofuran / 1 h / 50 °C
2: N-ethyl-N,N-diisopropylamine; diethyl cyanophosphonate / tetrahydrofuran / 1.5 h / 0 - 20 °C
3: N-Bromosuccinimide; silver nitrate / acetone / 2 h / 20 °C
4: tetrakis(triphenylphosphine) palladium(0); sodium hydroxide / tetrahydrofuran / 2 h / 50 °C
5: silver nitrate; zinc; copper diacetate / water; methanol / 24 h
View Scheme

: 101861-38-5, 121318-58-9
(E)-hept-2-en-6-ynoic acid

: 504-97-2
Alpha-Sanshool

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: N-ethyl-N,N-diisopropylamine; diethyl cyanophosphonate / tetrahydrofuran / 1.5 h / 0 - 20 °C 2: N-Bromosuccinimide; silver nitrate / acetone / 2 h / 20 °C 3: tetrakis(triphenylphosphine) palladium(0); sodium hydroxide / tetrahydrofuran / 2 h / 50 °C 4: silver nitrate; zinc; copper diacetate / water; methanol / 24 h View Scheme

: 138691-20-0
(E)-N-(2-methylpropyl)-2-hepten-6-ynamide

: 504-97-2
Alpha-Sanshool

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N-Bromosuccinimide; silver nitrate / acetone / 2 h / 20 °C 2: tetrakis(triphenylphosphine) palladium(0); sodium hydroxide / tetrahydrofuran / 2 h / 50 °C 3: silver nitrate; zinc; copper diacetate / water; methanol / 24 h View Scheme

: 108-31-6
maleic anhydride

: 504-97-2
Alpha-Sanshool

: 102461-89-2
(+/-)-3c-(6t-isobutylcarbamoyl-hexa-1,5-dien-c-yl)-6c-methyl-cyclohex-4-ene-1r,2c-dicarboxylic acid-anhydride

Conditions

Conditions	Yield
With benzene

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Specification

The 2,6,8,10-Dodecatetraenamide,N-(2-methylpropyl)-, (2E,6Z,8E,10E)-, with the CAS registry number 504-97-2, has the systematic name and IUPAC name of (2E,6Z,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide. And the molecular formula of the chemical is C₁₆H₂₅NO.

The characteristics of 2,6,8,10-Dodecatetraenamide,N-(2-methylpropyl)-, (2E,6Z,8E,10E)- are as followings: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.73; (4)ACD/LogD (pH 7.4): 3.73; (5)ACD/BCF (pH 5.5): 401.38; (6)ACD/BCF (pH 7.4): 401.38; (7)ACD/KOC (pH 5.5): 2542.32; (8)ACD/KOC (pH 7.4): 2542.32; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 79.98 cm³; (15)Molar Volume: 273.4 cm³; (16)Polarizability: 31.71×10^-24cm³; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 0.904 g/cm³; (19)Flash Point: 259.3 °C; (20)Enthalpy of Vaporization: 67.79 kJ/mol; (21)Boiling Point: 423.5 °C at 760 mmHg; (22)Vapour Pressure: 2.22E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(/C=C/CC/C=C\C=C\C=C\C)NCC(C)C
(2)InChI: InChI=1/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+
(3)InChIKey: SBXYHCVXUCYYJT-UEOYEZOQBI