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629-30-1 molecular structure
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heptane-1,7-diol

ChemBase ID: 107107
Molecular Formular: C7H16O2
Molecular Mass: 132.20074
Monoisotopic Mass: 132.11502975
SMILES and InChIs

SMILES:
OCCCCCCCO
Canonical SMILES:
OCCCCCCCO
InChI:
InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
InChIKey:
SXCBDZAEHILGLM-UHFFFAOYSA-N

Cite this record

CBID:107107 http://www.chembase.cn/molecule-107107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptane-1,7-diol
IUPAC Traditional name
1,7-heptanediol
Synonyms
HEPTAMETHYLENE GLYCOL
1,7-Dihydroxyheptane
1,7-Heptanediol
Heptamethylene glycol
1,7-Heptanediol
七亚甲基二醇
1,7-庚二醇
CAS Number
629-30-1
EC Number
211-085-0
MDL Number
MFCD00002987
Beilstein Number
1633482
PubChem SID
24873968
162093159
24895156
PubChem CID
12381

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843943  H Acceptors
H Donor LogD (pH = 5.5) 0.7023493 
LogD (pH = 7.4) 0.7023493  Log P 0.7023493 
Molar Refractivity 37.8666 cm3 Polarizability 14.86285 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
17°C expand Show data source
17-18°C expand Show data source
17-19 °C(lit.) expand Show data source
Boiling Point
258-260°C expand Show data source
259 °C(lit.) expand Show data source
259°C expand Show data source
Flash Point
113 °C expand Show data source
127°C(260°F) expand Show data source
235.4 °F expand Show data source
Density
0.951 g/ml expand Show data source
0.951 g/mL at 25 °C(lit.) expand Show data source
0.953 expand Show data source
Refractive Index
1.4550 expand Show data source
n20/D 1.455 expand Show data source
n20/D 1.455(lit.) expand Show data source
RTECS
MI9804000 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
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥95.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HO(CH2)7OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202582 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - H2201 external link
Packaging
10, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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