InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

Advertisements

1 hit(s) found in 0.04 seconds
Search term: BXWNKGSJHAJOGX-UHFFFAOYAS
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	2581
Empirical Formula:	C₁₆H₃₄O
Molecular Weight:	242.4406
Nominal Mass:	242 Da
Average Mass:	242.4406 Da
Monoisotopic Mass:	242.260966 Da

Systematic Name:

hexadecan-1-ol

SMILES:

OCCCCCCCCCCCCCCCC

InChI:

InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

InChIKey:

BXWNKGSJHAJOGX-UHFFFAOYAS

Std. InChI:

InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

Std. InChIKey:

BXWNKGSJHAJOGX-UHFFFAOYSA-N

License

Wikipedia Article(s)

Cetyl alcohol, also known as 1-hexadecanol and palmityl alcohol, is a fatty alcohol with the chemical formula CH₃(CH₂)₁₅OH. At room temperature, cetyl alcohol takes the form of a waxy white solid or flakes. The name cetyl derives from the whale oil () from which it was first isolated. Read more... or Edit at Wikipedia...

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Disclaimer (Details...)

Supplemental Information

Links & References

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

User Data

experimental physchem properties

Melting Point: 47-51

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

Melting Point: 50 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

Boiling Point: 190/15mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 344

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 189 C at 15 mm Hg

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 135(275F)

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

Flash Point: 113 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

Specific Gravity: 0.817

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.8152 (55°)

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4283 (78.9°)

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Solubility: Soluble in alcohol, chloroform, ether

No description available

Solubility: -7.26

No description available

miscellaneous

Appearance: white solid/odourless

Visual appearance of the given substance.

Appearance: white solid

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents,strong acids.

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

Toxicity: ORL-MUS LD50 3200 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: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Names and Synonyms

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

1-hexadecanol

1-Hexadécanol

1-Hexanedecanol

1-Hydroxyhexadecane

249-583-5 [EINECS/ELINCS]

267-006-5 [EINECS/ELINCS]

67762-25-8 [RN]

67762-30-5 [RN]

Adol 52NF

Cachalot C 51

More...

Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	7.25	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.25	ACD/LogD (pH 7.4):	7.25
ACD/BCF (pH 5.5):	191016.84	ACD/BCF (pH 7.4):	191016.84
ACD/KOC (pH 5.5):	209781.34	ACD/KOC (pH 7.4):	209781.34
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	15	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.448	Molar Refractivity:	77.7 cm³
Molar Volume:	290.1 cm³	Polarizability:	30.8 10^-24cm³
Surface Tension:	31.1 dyne/cm	Density:	0.835 g/cm³
Flash Point:	135 °C	Enthalpy of Vaporization:	63.98 kJ/mol
Boiling Point:	310.9 °C at 760 mmHg	Vapour Pressure:	5.19E-05 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-006  (Modified Grain method)
    MP  (exp database):  49.3 deg C
    BP  (exp database):  334 deg C
    VP  (exp database):  3.06E-06 mm Hg at 30 deg C
    Subcooled liquid VP: 5.32E-006 mm Hg (30 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1495
       log Kow used: 6.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0411 mg/L (25 deg C)
        Exper. Ref:  ROBB,ID (1966)
     Water Sol (Exper. database match) =  0.0134 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072197 mg/L
    Wat Sol (Exper. database match) =  0.04
       Exper. Ref:  ROBB,ID (1966)
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-004  atm-m3/mole
   Group Method:   6.14E-004  atm-m3/mole
   Exper Database: 7.28E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -2.526  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.256
      Log Koa (experimental database):  9.900

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8993
   Biowin2 (Non-Linear Model)     :   0.9260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1217  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8936
   Biowin6 (MITI Non-Linear Model):   0.9522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9614
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000709 Pa (5.32E-006 mm Hg)
  Log Koa (Exp database): 9.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00423 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8466 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3786
      Log Koc:  3.578 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.985 (BCF = 966.8)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      14.11  hours
    Half-Life from Model Lake :      284.5  hours   (11.85 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.387           10.8         1000       
   Water     4.55            360          1000       
   Soil      30.3            720          1000       
   Sediment  64.7            3.24e+003    0          
     Persistence Time: 1.16e+003 hr