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1107-26-2 molecular structure
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(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

ChemBase ID: 125908
Molecular Formular: C30H40O
Molecular Mass: 416.638
Monoisotopic Mass: 416.3079159
SMILES and InChIs

SMILES:
O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C)/C)/C
Canonical SMILES:
O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C
InChI:
InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3
InChIKey:
DFMMVLFMMAQXHZ-UHFFFAOYSA-N

Cite this record

CBID:125908 http://www.chembase.cn/molecule-125908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
IUPAC Traditional name
apocarotenal
2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
Synonyms
Apocarotenal
trans-β-Apo-8′-carotenal
trans-beta-apo-8'-carotenal
C.I. Food Orange 6
E number 160E
Apocarotenal
CAS Number
1107-26-2
EC Number
214-171-6
MDL Number
MFCD00042626
Beilstein Number
2064131
PubChem SID
162220252
24846800
24846659
PubChem CID
5478003
CHEBI ID
53154
Chemspider ID
4585625
Unique Ingredient Identifier
V22N3E2U32
Wikipedia Title
Apocarotenal

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.603526  LogD (pH = 7.4) 7.603526 
Log P 7.603526  Molar Refractivity 146.7789 cm3
Polarizability 53.344563 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
chloroform: soluble1 mg/mL, clear to very faintly turbid, intense red-orange expand Show data source
Apperance
suspension (oily) expand Show data source
Melting Point
137-141 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
~20% apocarotenal basis (UV-vis) expand Show data source
≥10% apocarotenal basis (UV-vis) expand Show data source
≥96.0% (UV) expand Show data source
Loss on Drying
≤0.5% loss on drying, 20 °C (HV) expand Show data source
≤8% loss on drying expand Show data source
Empirical Formula (Hill Notation)
C30H40O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 10810 external link
Biochem/physiol Actions
Natural carotenoid that is formed from β-carotene in vivo and is an inducer of cytochrome P450 1A (CYP1A) in rats and in Ah-receptor-responsive mice.
Other Notes
Internal standard in the detection of citrus carotenoids by reversed-phase HPLC1.
Sigma Aldrich - 10829 external link
Biochem/physiol Actions
Natural carotenoid that is formed from β-carotene in vivo and is an inducer of cytochrome P450 1A (CYP1A) in rats and in Ah-receptor-responsive mice.
Caution
solidifies on refrigeration
Physical form
Suspension of micronized crystals of apocarotenal dispersed in vegetable oils
Sigma Aldrich - 10828 external link
Biochem/physiol Actions
Natural carotenoid that is formed from β-carotene in vivo and is an inducer of cytochrome P450 1A (CYP1A) in rats and in Ah-receptor-responsive mice.
General description
The individual particles contain apocarotenal finely dispersed in a starch coated matrix of gelatin, sucrose and vegetable oil; DL-α-tocopherol and ascorbyl palmitate are added as antioxidants.; It may contain white starch particles.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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