Cholesta-3,5-diene
Basic information
- CAS
747-90-0- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
RLHIRZFWJBOHHD-HKQCOZBKSA-N- Molecular formula
- C27H44
- Average molar mass
- 368.6 g/mol
- Monoisotopic mass
- 368.3443014
Overview
Cholesta-3,5-diene is a cholestanoid.
Names & identifiers
- Preferred name
- Cholesta-3,5-diene
- IUPAC
- (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
- English name
- Cholesta-3,5-diene
- Molecular formula
- C27H44
- Molecular weight
- 368.64
Names & synonyms
Cholesta-3,5-diene747-90-0Cholesterylene(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthreneDTXSID60870761(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthreneRefChem:576073DTXCID801474018212-021-4Cholesterilene3,5-Cholestadienecholest-3,5-diene
Show more names
Cholestadiene3,5-CHOLESTADIENCholestane-3,5-dienedelta(Sup3,5)-Cholestadiene
.delta.-3,5-Cholestadienedelta-3,5-Cholestadienedelta(sup 3,5)-CholestadieneNSC 5193EINECS 212-021-4delta-(sup 3,5)-Cholestadien [German]delta-(sup 3,5)-CholestadienCholesta-35-diene
Database identifiers
- CAS
747-90-0
Properties
Computed structural properties
- XLogP
- 9.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 595
Physicochemical properties
- Melting point
- 78 · 78-80 °C (lit.)
- Boiling point
- 433.93 °C · 433.93°C (rough estimate)
- Density
- 0.925 · 0.9250
- refractive index
- 1.4922 · 1.4922 (estimate)
- storage temp.
- -20 °C · -20°C
- form
- Solid
- color
- White to off-white
- biological source
- natural (organic)
- InChIKey
- RLHIRZFWJBOHHD-HKQCOZBKSA-N
- SMILES
- CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- FZ5600000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
UsesCholesta-3,5-diene was used as standard in HPLC in quality analysis of different types of olive oils and edible fats.
Additional notes
DefinitionChEBI: Cholesta-3,5-diene is a cholestanoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…