Hopane
Basic information
- CAS
471-62-5- Standard SMILES
CC(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
ZRLNBWWGLOPJIC-PYQRSULMSA-N- Molecular formula
- C30H52
- Average molar mass
- 412.7 g/mol
- Monoisotopic mass
- 412.40690166
Overview
Hopane is a triterpene and a terpenoid fundamental parent.
Names & identifiers
- Preferred name
- Hopane
- IUPAC
- (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
- English name
- 17BETA(H), 21BETA(H)-HOPANE
- Molecular formula
- C30H52
- Molecular weight
- 412.73
Names & synonyms
HopaneA'-Neogammacerane471-62-5DTXSID00904337W2H93796GTCHEBI:36482RefChem:146810DTXCID301333493(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chryseneA inverted exclamation marka-NeogammaceraneSCHEMBL160601UNII-W2H93796GT
Show more names
Aμ-Neogammacerane17(H),21(H)-HopaneA'-Neo-5α-gammacerane17β(H), 21β(H)-HOPANE17BETA(H), 21BETA(H)-HOPANE17β(H),21β(H)-Hopane solution17(H),21(H)-Hopane in isooctane17beta(H),21beta(H)-Hopane solution17β(H),21β(H)-Hopane solution, CAS 471-62-5
CHEMBL5811482US11660306, Example hopaneBDBM60415917.BETA.(H),21.BETA.(H)-HOPANEQ5898987(3R-(3.ALPHA.,3A.BETA.,5A.ALPHA.,5B.BETA.,7A.ALPHA.,11A.BETA.,11B.ALPHA.,13A.BETA.,13B.ALPHA.))-EICOSAHYDRO-5A,5B,8,8,11A,13B-HEXAMETHYL-3-(1-METHYLETHYL)-1H-CYCLOPENTA(A)CHRYSENE1H-CYCLOPENTA(A)CHRYSENE, EICOSAHYDRO-5A,5B,8,8,11A,13B-HEXAMETHYL-3-(1-METHYLETHYL)-, (3R-(3.ALPHA.,3A.BETA.,5A.ALPHA.,5B.BETA.,7A.ALPHA.,11A.BETA.,11B.ALPHA.,13A.BETA.,13B.ALPHA.))-
Properties
Computed structural properties
- XLogP
- 11.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 688
Physicochemical properties
- Melting point
- 199 · 199-200 °C
- Boiling point
- 457.4 · 457.4±12.0 °C(Predicted)
- Density
- 0.925 · 0.925±0.06 g/cm3(Predicted)
- Flash point
- -12 °C · -12 °C
- storage temp.
- 2 · 2-8°C
- Major Application
- food and beverages
- InChIKey
- ZRLNBWWGLOPJIC-PYQRSULMSA-N
- SMILES
- [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C
- FDA UNII
- 2 H93796GT · W2H93796GT
- EPA Substance Registry System
- A'-Neogammacerane (471-62-5)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 225 · H225-H304-H315-H336-H410
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- ridadr
- UN 1262 3/PG 2
- risk_code
- 11-38-50/53-65-67
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08,GHS09
- hazard_code
- F,Xn,N
- safety_code
- 60-61-62-33-29-16-9
- Storage Class
- 3 - Flammable liquids
- target organs
- Central nervous system
- Hazard statements
- H225-H304-H315-H336-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P261-P273-P301+P310-P331-P501
Chemistry & industry
Applications
Uses17β(H),21β(H)-Hopane may be used as an internal injection standard (IIS) for the determination of triterpanes in riverine, estuarine, and marine sediments in Thailand and in stranded tar-balls on the coasts of Peninsular Malaysia by gas chromatography-quadrupole mass spectrometry (GC-MS).
Additional notes
DefinitionChEBI: Hopane is a terpenoid fundamental parent and a triterpene.
Suppliers
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Related reactions
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Compound notes
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