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| CAS No.: | 504-97-2 |
|---|---|
| Name: | Sanshool |
| Molecular Structure: | |
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| 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 |
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- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 504-97-2
Alpha-Sanshool
| Conditions | Yield |
|---|---|
| With copper diacetate; silver nitrate; zinc In methanol; water for 24h; | 53% |
| 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 | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; dimethyl sulfoxide at 0℃; Yield given. Yields of byproduct given; |
| 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 | 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 | 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 | 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 | 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 | 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 | Yield |
|---|---|
| With benzene |
- Total:29 Page 1 of 1 1
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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