InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

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Search term: OENHQHLEOONYIE-JLTXGRSLBT
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Inherent Properties, Identifiers and References

ChemSpider ID:	4444129
Empirical Formula:	C₄₀H₅₆
Molecular Weight:	536.8726
Nominal Mass:	536 Da
Average Mass:	536.8726 Da
Monoisotopic Mass:	536.438202 Da

Systematic Name:

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

SMILES:

CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C Copy

InChI:

InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ Copy

InChIKey:

OENHQHLEOONYIE-JLTXGRSLBT

Std. InChI:

InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ Copy

Std. InChIKey:

OENHQHLEOONYIE-JLTXGRSLSA-N

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User Data

experimental physchem properties

Melting Point: 178 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Flash Point: 103 C (closed cup)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

miscellaneous

Appearance: solid

Visual appearance of the given substance.

Stability: Stable, but sensitive to air, heat and light. Store at -20C under nitrogen.Pyrophoric - may ignite spontaneously in air at room temperature.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 > 5000 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Minimize contact.

See Chemical Safety

Source: provitamin A; widespread in plants and animals

No description available

Chemical Class: lipid

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

.beta.-Carotene

1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaen-1,18-diyl]bis(2,6,6-trimethylcyclohexen)

1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)

1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tétraméthyl-1,3,5,7,9,11,13,15,17-octadécanonaène-1,18-diyl]bis(2,6,6-triméthylcyclohexène)

all-E-b-Carotene

all-epsilon-beta-Carotene

beta,beta-Carotene

bêta,bêta-Carotene

beta,beta-Carotin

More...

Database ID(s)

Predicted Properties

ACD/Labs

ACD/LogP:	15.51	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	15.51	ACD/LogD (pH 7.4):	15.51
ACD/BCF (pH 5.5):	1000000	ACD/BCF (pH 7.4):	1000000
ACD/KOC (pH 5.5):	10000000	ACD/KOC (pH 7.4):	10000000
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	10	Polar Surface Area:	0 Å²
Index of Refraction:	1.565	Molar Refractivity:	185.93 cm³
Molar Volume:	570.1 cm³	Polarizability:	73.71 10^-24cm³
Surface Tension:	36.3 dyne/cm	Density:	0.941 g/cm³
Flash Point:	346 °C	Enthalpy of Vaporization:	92.93 kJ/mol
Boiling Point:	654.7 °C at 760 mmHg	Vapour Pressure:	2.71E-16 mmHg at 25°C

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