Name: IPSDIENOL
SKU: 35628-00-3

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Basic Information

Molecular Structure:
CAS No.:	35628-00-3
Name:	IPSDIENOL
Article Data:	14

Formula:	C₁₀H₁₆O
Molecular Weight:	152.236
Synonyms:	2,7-Octadien-4-ol,2-methyl-6-methylene-, (S)- (8CI);(+)-2-Methyl-6-methylene-2,7-octadien-4-ol;(+)-Ipsdienol;(4S)-(+)-Ipsdienol;(S)-(+)-Ipsdienol;Ipsdienol;S-Ipsdienol;(4S)-2-Methyl-6-methylideneocta-2,7-dien-4-ol;
Density:	0.87 g/cm³
Boiling Point:	233.6 °C at 760 mmHg
Flash Point:	92.2 °C
PSA:	20.23000
LogP:	2.44580

Synthetic route

: 134393-22-9
(S)-4-t-Butyldimethylsilyloxy-2-methyl-6-methyleneocta-2,7-diene

: 35628-00-3
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran Ambient temperature;	92%

: 107-86-8
3,3-dimethyl acrylaldehyde

: tert-butyl (2-methylenebut-3-en-1-yl) carbonate

: 35628-00-3
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

Conditions

Conditions	Yield
With potassium phosphate; C56H51IrN2O10P2 In 1,2-dimethoxyethane; isopropyl alcohol at 70℃; for 24h; Inert atmosphere; Sealed tube; enantioselective reaction;	71%

: tert-butyl (2-methylenebut-3-en-1-yl) carbonate

: 556-82-1
3-methyl-2-buten-1-ol

: 35628-00-3
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

Conditions

Conditions	Yield
With potassium phosphate; C56H51IrN2O10P2 In 1,2-dimethoxyethane at 70℃; for 24h; Inert atmosphere; Sealed tube; enantioselective reaction;	64%

: 1408287-41-1
2-[(4S)-8-chloro-2-methyl-6-methylideneoct-2-en-4-yloxycarbonyl]benzoic acid

: 35628-00-3
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

Conditions

Conditions	Yield
With potassium tert-butylate; tert-butyl alcohol for 1h; Inert atmosphere; Reflux;	55%

: 72496-38-9
(R)-5-acetoxy-7-methyl-3-methylene-octa-1,6-diene

: 35628-00-3
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether

: 64243-10-3
(-)-(1S,4S,5S)-2(10)-pinen-4-ol

: 35628-00-3
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

Conditions

Conditions	Yield
at 550℃; under 0.01 Torr;

: 2217-15-4
L-(+)-diisopropyl tartrate

: 107-86-8
3,3-dimethyl acrylaldehyde

: 122038-72-6
dimethoxyisoprenylborane

A: 60894-97-5
(R)-(-)-2-Methyl-6-methylene-2,7-octadien-4-ol

B: 35628-00-3
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

Conditions

Conditions	Yield
2.) toluene, -75 deg C, 1h; warm to room temperature; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;

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Specification

The 2,7-Octadien-4-ol,2-methyl-6-methylene-, (4S)-, with the CAS registry number 35628-00-3, is also known as Ipsdienol. This chemical's molecular formula is C₁₀H₁₆O and molecular weight is 152.23. What's more, its systematic name is (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol. Its storage temperature is -18°C.

Physical properties of 2,7-Octadien-4-ol,2-methyl-6-methylene-, (4S)- are: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 120.67; (6)ACD/BCF (pH 7.4): 120.67; (7)ACD/KOC (pH 5.5): 1075.53; (8)ACD/KOC (pH 7.4): 1075.53; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 49.06 cm³; (15)Molar Volume: 174.8 cm³; (16)Polarizability: 19.45×10^-24cm³; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 0.87 g/cm³; (19)Flash Point: 92.2 °C; (20)Enthalpy of Vaporization: 54.67 kJ/mol; (21)Boiling Point: 233.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0103 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=CC(CC(=C)C=C)O)C
(2)Isomeric SMILES: CC(=C[C@H](CC(=C)C=C)O)C
(3)InChI: InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m1/s1
(4)InChIKey: NHMKYUHMPXBMFI-SNVBAGLBSA-N