heptanol
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IUPAC name :heptan-1-ol
InChI :InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChIKey :BBMCTIGTTCKYKF-UHFFFAOYAV
SMILES :CCCCCCCO
cas number :111-70-6
(EINECS) number :203-897-9
beilstein number :1731686
fema number :2548
coe number :70
jecfa number :94
fl. number :02.021
molar refractivity :36.01 ± 0.3 cm3
parachor :327.3 ± 4.0 cm3
index of refraction :1.422 ± 0.02
surface tension :28.5 ± 3.0 dyne/cm
density :0.820 ± 0.06 g/cm3
polarizability :14.27 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 110.1537000 (IUPAC)
formula :C7 H10 O
BioActivity Analysis :70142
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2905.19.0060
fda reg :172.515
Suppliers :
Cargill :n-HEPTYL ALCOHOL
natural, Kosher
Odor:  Citrus, Heavy, Oily
Fleurchem :alcohol C-7
natural
Fleurchem :alcohol C-7
Inoue :HEPTANOL
Penta :alcohol C-7
SAFC Global® :Heptyl alcohol
≥97%, FCC, Kosher
Odor:  apple; apricot; coconut; musty; oily; woody; citrus; nutty; fruity; strawberry; vanilla; vegetable; meaty; green; wine-like
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		musty leafy violet herbal green sweet woody peony
Luebke, William tgsc, (1984)
odor sample from :Givaudan Corporation
odor description:
at 1.00 %.  		Musty, pungent, leafy green, with vegetative and fruity nuances of apple and banana
Mosciano, Gerard P&F 26, No. 3, 80, (2001)
taste description:
at 1.00 - 10.00 ppm.  		Solvent-like, fermented with oily nutty and fatty notes, and a slight green aldehydic under note
Mosciano, Gerard P&F 26, No. 3, 80, (2001)
substantivity :12  Hour(s)
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.82000 to 0.82600 @ 25.00 °C.
pounds per gallon - calc. : 6.823 to 6.873
refractive index :1.42300 to 1.42700 @ 20.00 °C.
melting point : -36.00 to -34.00 °C. @ 760.00 mm Hg
boiling point : 175.00 to 176.00 °C. @ 760.00 mm Hg
boiling point : 104.00 to 105.00 °C. @ 50.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.21600 mm/Hg @ 25.00 °C.
flash point : 165.00  °F.  TCC  ( 73.89 °C. )
logP (o/w) : 2.62
safety :
most important hazard(s) :Xn - Harmful.
  R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Human experience : 1 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    500.00  mg/kg

Oral-Rabbit    750.00  mg/kg

Oral-Mouse    1500.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  2000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Inhalation-Mouse  6600.00  mg/m3/2H
  
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for heptanol fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for heptanol flavor usage levels up to :
  10.0000 ppm in the flavor.
safety references :
EPI System :view
NIOSH International Chemical Safety Cards :search
NLM Hazardous Substances Data Bank :search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 
heptan-1-ol
(EINECS) number :203-897-9
RTECS :111-70-6
chemidplus :000111706
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :111-70-6
dtp/nci :3703
references :
 
heptan-1-ol
fl. number :02.021
jecfa number :94
NIST Chemistry WebBook :396647456
pubchem :151258
Flavornet :111-70-6
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 alcohol C-7
 enanthic alcohol
 enanthyl alcohol
 gentanol
 heptan-1-ol
N-heptan-1-ol
1-heptanol
 heptyl alcohol
 hexyl carbinol
 hydroxyheptane
soluble in :
 alcohol
 fixed oils
 water, 1670 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
6-acetoxydihydrotheaspiraneFL/FR
alpha-amyl cinnamyl formateFL/FR
isobutyl angelateFL/FR
isobutyl quinolineFR
alpha-campholenic aldehydeFL/FR
 chamomile oilFL/FR
(-)-cubenol 
isocyclogeraniolFR
 dill weed oilFL/FR
 dimethyl benzyl carbinyl formateFL/FR
2,4-dimethyl-3-cyclohexene-1-methanolFR
 dipentene terpene hydrocarbon byproductsFR
 diphenyl oxideFL/FR
2-ethyl-4,5-dimethyl oxazoleFL
 galbanum oil terpenelessFL/FR
 galbanum oleoresinFL
 grapefruit menthaneFL/FR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
 herbal heptaneFR
(E)-4-hexen-1-alFL
3-hexen-1-alFL/FR
4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
(Z)-3-hexen-1-yl (Z)-3-hexenoateFL/FR
(E)-2-hexen-1-yl acetateFL/FR
 hexyl heptanoateFL/FR
 hexyl hexanoateFL/FR
 hop absoluteFL/FR
 hop oilFL/FR
 leaf acetalFL/FR
 leafy oximeFR
 linalyl octanoateFL/FR
 methyl octine carbonateFL/FR
2-methyl thiazoleFL
4-(methyl thio) butanolFL
3-(methyl thio) hexanolFL
3-(5-methyl-2-furyl) butanalFL
 neryl formateFL/FR
3,6-nonadien-1-olFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
2-nonyn-1-al dimethyl acetalFR
2-octen-1-olFL/FR
1-penten-3-olFL/FR
isophytolFL/FR
2-propyl pyrazineFL
 propyl thioacetateFL
isopropyl tiglateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
 propylene glycol acetone ketalFL
3-tetrahydrothiophenoneFL
 theaspiraneFL/FR
 treemoss absoluteFR
 tricyclodecyl acetateFR
 tropical thiazoleFL/FR
 violet dienyneFR
 violet nitrileFR
potential uses :
 amber
 apple
 apricot
 balsam
 banana
 beer
 bread white bread
 butter
 carnation dianthus oeillet
 carrot
 citrus
 clove
 coconut
 cucumber
 fish
 green
 jasmin
 melon watermelon muskmelon cantaloupe
 oriental
 spice
 woody
natural occurrence in :    note
 apple juice  
 apricot S
 beer  
 bread white bread  
 butter  
 carrot S
data pagechampaca concrete @ 0.01% S
 coconut S
 fish  
 hyacinth S
data pagekachur oil @ 0.10% S
 lemon oil S
 macadamia nut S
 mushroom  
 orange juice  
 potato chip  
 rice cooked rice  
 strawberry S
 tea  
 tobacco S
 violet leaf S
 wine  

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